4-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine

• ChemBase ID: 73493
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: N1=C(c2ccc(cc2)[N+](=O)[O-])CCNc2ccccc12
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)C1=Nc2ccccc2NCC1
• InChI: InChI=1S/C15H13N3O2/c19-18(20)12-7-5-11(6-8-12)13-9-10-16-14-3-1-2-4-15(14)17-13/h1-8,16H,9-10H2
• InChIKey: WBUPHOSGXGGISN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
• IUPAC Traditional name: 2-(4-nitrophenyl)-4,5-dihydro-3H-1,5-benzodiazepine
• Synonyms: 2,3-Dihydro-4-(4-nitrophenyl)-1H-1,5-benzodiazepine

Database IDs

• CAS Number: 283610-70-8
• MDL Number: MFCD06245404
• PubChem SID: 162038412
• PubChem CID: 2771717

CALCULATED PROPERTIES

• Acid pKa: 10.767411
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0433831
• LogD (pH = 7.4): 3.0437396
• Log P: 3.043756
• Molar Refractivity: 80.8652 cm^3
• Polarizability: 28.410095 Å^3
• Polar Surface Area: 70.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant