7-chloro-5-(2-fluorophenyl)-N-methyl-N-nitroso-3H-1,4-benzodiazepin-2-amine

• ChemBase ID: 164295
• Molecular Formular: C16H12ClFN4O
• Molecular Mass: 330.7440832
• Monoisotopic Mass: 330.06836692
• SMILES: c12ccc(cc1C(=NCC(=N2)N(C)N=O)c1ccccc1F)Cl
• Canonical SMILES: O=NN(C1=Nc2ccc(cc2C(=NC1)c1ccccc1F)Cl)C
• InChI: InChI=1S/C16H12ClFN4O/c1-22(21-23)15-9-19-16(11-4-2-3-5-13(11)18)12-8-10(17)6-7-14(12)20-15/h2-8H,9H2,1H3
• InChIKey: VXCCGNWORHEEDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-5-(2-fluorophenyl)-N-methyl-N-nitroso-3H-1,4-benzodiazepin-2-amine
• IUPAC Traditional name: 7-chloro-5-(2-fluorophenyl)-N-methyl-N-nitroso-3H-1,4-benzodiazepin-2-amine
• Synonyms: 7-Chloro-5-(2-fluorophenyl)-N-methyl-N-nitroso-3H-1,4-benzodiazepin-2-amine; 7-Chloro-5-(2-fluorophenyl)-2-(N-nitrosomethylamino)-3H-1,4-benzodiazepine

Database IDs

• CAS Number: 59467-62-8
• PubChem SID: 162258430
• PubChem CID: 11255995

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.00197
• LogD (pH = 7.4): 4.0089808
• Log P: 4.009071
• Molar Refractivity: 89.4567 cm^3
• Polarizability: 31.743397 Å^3
• Polar Surface Area: 57.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Methanol
• Apperance: Yellow Solid