(2E)-7-chloro-5-(2-fluorophenyl)-2-(nitromethylidene)-2,3-dihydro-1H-1,4-benzodiazepine

• ChemBase ID: 164193
• Molecular Formular: C16H11ClFN3O2
• Molecular Mass: 331.7288432
• Monoisotopic Mass: 331.05238251
• SMILES: N1c2c(C(=NC/C/1=C\[N+](=O)[O-])c1ccccc1F)cc(cc2)Cl
• Canonical SMILES: [O-][N+](=O)/C=C/1\CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1F
• InChI: InChI=1S/C16H11ClFN3O2/c17-10-5-6-15-13(7-10)16(12-3-1-2-4-14(12)18)19-8-11(20-15)9-21(22)23/h1-7,9,20H,8H2/b11-9+
• InChIKey: URZUOAKBDKORRD-PKNBQFBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-7-chloro-5-(2-fluorophenyl)-2-(nitromethylidene)-2,3-dihydro-1H-1,4-benzodiazepine
• IUPAC Traditional name: (2E)-7-chloro-5-(2-fluorophenyl)-2-(nitromethylidene)-1,3-dihydro-1,4-benzodiazepine
• Synonyms: 7-Chloro-5-(2-fluorophenyl)-2,3-dihydro-2-(nitromethylene)-1H-1,4-benzodiazepi-ne; 7-Chloro-1,3-dihydro-5-(2-fluorophenyl)-2-nitromethyl-ene-2H-1,4-benzodiazepine

Database IDs

• CAS Number: 59467-63-9
• PubChem SID: 162258328
• PubChem CID: 21788997

CALCULATED PROPERTIES

• Polarizability: 31.651257 Å^3
• Polar Surface Area: 70.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.526296
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5866549
• LogD (pH = 7.4): 3.1076324
• Log P: 3.3545423
• Molar Refractivity: 87.9 cm^3

PROPERTIES

Physical Property

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