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API & reference standards

Naftazone

Naftazone is listed in the API and reference-standard collection under CAS 15687-37-3. Its represented structure has formula C11H9N3O2 and a calculated molecular weight of 215.21 g/mol.

2D chemical structure

H 2 N O N H N O ( E )

Chemical identity

Catalog name
Naftazone
Common name
Naftazone
Chemical name
[(E)-(1-oxonaphthalen-2-ylidene)amino]urea
CAS
15687-37-3
SMILES
NC(=O)N/N=C1\C=Cc2ccccc2C1=O
InChI
InChI=1S/C11H9N3O2/c12-11(16)14-13-9-6-5-7-3-1-2-4-8(7)10(9)15/h1-6H,(H3,12,14,16)/b13-9+
InChIKey
TZGBBMBARSFJBG-UKTHLTGXSA-N
Associated API
Naftazone

Record ID: Ab51709ce93c8

Computed properties

C11H9N3O2 Molecular formula
215.212 g/molMolecular weight
215.0695 DaMonoisotopic exact mass
84.55 ŲTopological polar surface area
0.9204 Calculated LogP (Wildman–Crippen)
59.9606 cm³/molMolar refractivity (Wildman–Crippen)
3 countHydrogen-bond acceptors
2 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

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 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 weight215.21221.17
Calculated LogP (Wildman–Crippen)0.920424.27
Topological polar surface area84.5561.53
Hydrogen-bond acceptors333.13
Hydrogen-bond donors264.87
Rotatable bonds (strict)112.12

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC11H9N3O2dimensionless
Molecular weight215.212g/mol
Monoisotopic exact mass215.0695Da
Topological polar surface area84.55Ų
Calculated LogP (Wildman–Crippen)0.9204dimensionless
Molar refractivity (Wildman–Crippen)59.9606cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors2count
Rotatable bonds (strict)1count
Heavy atoms16count
Heteroatoms5count
Rings2count
Aromatic rings1count
Aliphatic rings1count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles1count
Fraction of sp³ carbon atoms0fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area91.6389Ų
Valence electrons80count
Radical electrons0count
Bertz complexity517.7159index
Balaban J2.3455index

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 Naftazone

PDE, HBEL and impurity assessment for Naftazone

For a substance-specific assessment, request a PDE report for Naftazone or explore HBEL derivation for Naftazone. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Naftazone and qualification of impurities related to Naftazone.

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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