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Pharmaceutical impurity

7-chloro-1-nitroso-2,3,4,5-tetrahydro-1H-benzo[b]azepin-5-ol

7-chloro-1-nitroso-2,3,4,5-tetrahydro-1H-benzo[b]azepin-5-ol is listed in the pharmaceutical impurity collection. Its represented structure has formula C10H11ClN2O2 and a calculated molecular weight of 226.66 g/mol.

2D chemical structure

O N N O H C l

Chemical identity

Catalog name
7-chloro-1-nitroso-2,3,4,5-tetrahydro-1H-benzo[b]azepin-5-ol
Common name
Not available
Chemical name
7-chloro-1-nitroso-2,3,4,5-tetrahydro-1-benzazepin-5-ol
CAS
Not available
SMILES
O=NN1CCCC(O)c2cc(Cl)ccc21
InChI
InChI=1S/C10H11ClN2O2/c11-7-3-4-9-8(6-7)10(14)2-1-5-13(9)12-15/h3-4,6,10,14H,1-2,5H2
InChIKey
DTTYFDXBGJNJMJ-UHFFFAOYSA-N

Record ID: A42eb0c10df76

Computed properties

C10H11ClN2O2 Molecular formula
226.663 g/molMolecular weight
226.0509 DaMonoisotopic exact mass
52.9 ŲTopological polar surface area
2.655 Calculated LogP (Wildman–Crippen)
58.7868 cm³/molMolar refractivity (Wildman–Crippen)
3 countHydrogen-bond acceptors
1 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. 1 potential atom stereocenters have unspecified configuration.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 1 2 3 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H N O 0 3 6 9 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight226.66324.35
Calculated LogP (Wildman–Crippen)2.65555.25
Topological polar surface area52.934.26
Hydrogen-bond acceptors333.13
Hydrogen-bond donors138.08
Rotatable bonds (strict)112.12

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC10H11ClN2O2dimensionless
Molecular weight226.663g/mol
Monoisotopic exact mass226.0509Da
Topological polar surface area52.9Ų
Calculated LogP (Wildman–Crippen)2.655dimensionless
Molar refractivity (Wildman–Crippen)58.7868cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors1count
Rotatable bonds (strict)1count
Heavy atoms15count
Heteroatoms5count
Rings2count
Aromatic rings1count
Aliphatic rings1count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area92.4075Ų
Valence electrons80count
Radical electrons0count
Bertz complexity383.6852index
Balaban J2.5026index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for 7-chloro-1-nitroso-2,3,4,5-tetrahydro-1H-benzo[b]azepin-5-ol

Qualification and safety assessment of 7-chloro-1-nitroso-2,3,4,5-tetrahydro-1H-benzo[b]azepin-5-ol

Explore toxicological qualification of 7-chloro-1-nitroso-2,3,4,5-tetrahydro-1H-benzo[b]azepin-5-ol and ICH M7 mutagenic impurity assessment of 7-chloro-1-nitroso-2,3,4,5-tetrahydro-1H-benzo[b]azepin-5-ol for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for 7-chloro-1-nitroso-2,3,4,5-tetrahydro-1H-benzo[b]azepin-5-ol and acceptable intake and limit justification for 7-chloro-1-nitroso-2,3,4,5-tetrahydro-1H-benzo[b]azepin-5-ol. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

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