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

• ChemBase ID: 80083
• Molecular Formular: C16H12Cl3N3O2
• Molecular Mass: 384.64438
• Monoisotopic Mass: 382.99950968
• SMILES: N1=C(c2ccc(cc2)[N+](=O)[O-])CC(C(Cl)(Cl)Cl)Nc2ccccc12
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)C1=Nc2ccccc2NC(C1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C16H12Cl3N3O2/c17-16(18,19)15-9-14(10-5-7-11(8-6-10)22(23)24)20-12-3-1-2-4-13(12)21-15/h1-8,15,21H,9H2
• InChIKey: HBEYKTBYZQBIQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00276285
• PubChem SID: 162067203
• PubChem CID: 2775782

CALCULATED PROPERTIES

• Acid pKa: 11.947676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6785703
• LogD (pH = 7.4): 4.6786656
• Log P: 4.678679
• Molar Refractivity: 100.4899 cm^3
• Polarizability: 35.873123 Å^3
• Polar Surface Area: 70.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true