3-nitro-1H-1,2-benzodiazepine

• ChemBase ID: 110794
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: [O-][N+](=O)C1=NNc2ccccc2C=C1
• Canonical SMILES: [O-][N+](=O)C1=NNc2c(C=C1)cccc2
• InChI: InChI=1S/C9H7N3O2/c13-12(14)9-6-5-7-3-1-2-4-8(7)10-11-9/h1-6,10H
• InChIKey: VMGLACFXZWXTMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-1H-1,2-benzodiazepine
• IUPAC Traditional name: 3-nitro-1H-1,2-benzodiazepine
• Synonyms: 3-NITROBENZODIAZEPINE

Database IDs

• PubChem SID: 162106395
• PubChem CID: 25022001

CALCULATED PROPERTIES

• Acid pKa: 8.916917
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0237794
• LogD (pH = 7.4): 3.0111701
• Log P: 3.0239427
• Molar Refractivity: 53.3527 cm^3
• Polarizability: 18.740446 Å^3
• Polar Surface Area: 70.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05216369

MP Biomedicals Rare Chemical collection