3-(2-chloro-5-nitrophenyl)-2-(1-methyl-1H-1,3-benzodiazol-2-yl)-3-oxopropanenitrile

• ChemBase ID: 79855
• Molecular Formular: C17H11ClN4O3
• Molecular Mass: 354.74724
• Monoisotopic Mass: 354.05196791
• SMILES: n1c(n(c2c1cccc2)C)C(C(=O)c1c(ccc(c1)[N+](=O)[O-])Cl)C#N
• Canonical SMILES: N#CC(c1nc2c(n1C)cccc2)C(=O)c1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C17H11ClN4O3/c1-21-15-5-3-2-4-14(15)20-17(21)12(9-19)16(23)11-8-10(22(24)25)6-7-13(11)18/h2-8,12H,1H3
• InChIKey: YUUXBOGKYUNAHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-5-nitrophenyl)-2-(1-methyl-1H-1,3-benzodiazol-2-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(2-chloro-5-nitrophenyl)-2-(1-methyl-1,3-benzodiazol-2-yl)-3-oxopropanenitrile
• Synonyms: 3-(2-chloro-5-nitrophenyl)-2-(1-methyl-1H-benzo[d]imidazol-2-yl)-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD00159983
• PubChem SID: 162044618
• PubChem CID: 2775544

CALCULATED PROPERTIES

• Acid pKa: 5.929739
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.336931
• LogD (pH = 7.4): 2.0045853
• Log P: 3.5893688
• Molar Refractivity: 91.8676 cm^3
• Polarizability: 35.192074 Å^3
• Polar Surface Area: 104.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true