4-(4,5-dichloro-1H-imidazol-1-yl)-3-nitrobenzonitrile

• ChemBase ID: 82493
• Molecular Formular: C10H4Cl2N4O2
• Molecular Mass: 283.07036
• Monoisotopic Mass: 281.97113075
• SMILES: n1(c2ccc(cc2[N+](=O)[O-])C#N)c(c(Cl)nc1)Cl
• Canonical SMILES: N#Cc1ccc(c(c1)[N+](=O)[O-])n1cnc(c1Cl)Cl
• InChI: InChI=1S/C10H4Cl2N4O2/c11-9-10(12)15(5-14-9)7-2-1-6(4-13)3-8(7)16(17)18/h1-3,5H
• InChIKey: IIBPYXJXGBXODE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4,5-dichloro-1H-imidazol-1-yl)-3-nitrobenzonitrile
• IUPAC Traditional name: 4-(4,5-dichloroimidazol-1-yl)-3-nitrobenzonitrile
• Synonyms: 4-(4,5-dichloro-1H-imidazol-1-yl)-3-nitrobenzonitrile

Database IDs

• MDL Number: MFCD00206637
• PubChem SID: 162069612
• PubChem CID: 2778647

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0502286
• LogD (pH = 7.4): 2.0509903
• Log P: 2.051
• Molar Refractivity: 77.7247 cm^3
• Polarizability: 25.145672 Å^3
• Polar Surface Area: 87.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true