4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-carboxamide

• ChemBase ID: 270876
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: N1c2cc(C(=O)N)ccc2NCCC1=O
• Canonical SMILES: O=C1CCNc2c(N1)cc(cc2)C(=O)N
• InChI: InChI=1S/C10H11N3O2/c11-10(15)6-1-2-7-8(5-6)13-9(14)3-4-12-7/h1-2,5,12H,3-4H2,(H2,11,15)(H,13,14)
• InChIKey: OBMNBUOAZSKHEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-carboxamide
• IUPAC Traditional name: 4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxamide
• Synonyms: 4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-carboxamide

Database IDs

• MDL Number: MFCD17977020
• PubChem SID: 164326786
• PubChem CID: 10608297

CALCULATED PROPERTIES

• Acid pKa: 13.463728
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.5292454
• LogD (pH = 7.4): -0.5273087
• Log P: -0.5272836
• Molar Refractivity: 58.3335 cm^3
• Polarizability: 20.33487 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.477

Product Information

• Purity: 95%