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API & reference standards

Fenimide

Fenimide is listed in the API and reference-standard collection under CAS 60-45-7. Its represented structure has formula C13H15NO2 and a calculated molecular weight of 217.27 g/mol.

2D chemical structure

O H N O

Chemical identity

Catalog name
Fenimide
Common name
Fenimide
Chemical name
Not available
CAS
60-45-7
SMILES
CCC1C(=O)NC(=O)C1(C)c1ccccc1
InChI
InChI=1S/C13H15NO2/c1-3-10-11(15)14-12(16)13(10,2)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3,(H,14,15,16)
InChIKey
WYOMHOATUARGQV-UHFFFAOYSA-N
Associated API
Fenimide

Record ID: A59a3e00bae06

Computed properties

C13H15NO2 Molecular formula
217.268 g/molMolecular weight
217.1103 DaMonoisotopic exact mass
46.17 ŲTopological polar surface area
1.6269 Calculated LogP (Wildman–Crippen)
60.7247 cm³/molMolar refractivity (Wildman–Crippen)
2 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. 2 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 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 4 8 12 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 weight217.26821.76
Calculated LogP (Wildman–Crippen)1.626935.75
Topological polar surface area46.1727.37
Hydrogen-bond acceptors215.92
Hydrogen-bond donors138.08
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC13H15NO2dimensionless
Molecular weight217.268g/mol
Monoisotopic exact mass217.1103Da
Topological polar surface area46.17Ų
Calculated LogP (Wildman–Crippen)1.6269dimensionless
Molar refractivity (Wildman–Crippen)60.7247cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors1count
Rotatable bonds (strict)2count
Heavy atoms16count
Heteroatoms3count
Rings2count
Aromatic rings1count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3846fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters2count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area94.8531Ų
Valence electrons84count
Radical electrons0count
Bertz complexity426.8186index
Balaban J2.5076index

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 Fenimide

PDE, HBEL and impurity assessment for Fenimide

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

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

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.

Discuss an assessment for Fenimide

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