4-chloro-N,N-bis(2-cyanoethyl)-3-nitrobenzamide

• ChemBase ID: 81490
• Molecular Formular: C13H11ClN4O3
• Molecular Mass: 306.70444
• Monoisotopic Mass: 306.05196791
• SMILES: [N+](=O)(c1cc(ccc1Cl)C(=O)N(CCC#N)CCC#N)[O-]
• Canonical SMILES: N#CCCN(C(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)CCC#N
• InChI: InChI=1S/C13H11ClN4O3/c14-11-4-3-10(9-12(11)18(20)21)13(19)17(7-1-5-15)8-2-6-16/h3-4,9H,1-2,7-8H2
• InChIKey: WBFPNMVALSMJDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N,N-bis(2-cyanoethyl)-3-nitrobenzamide
• IUPAC Traditional name: 4-chloro-N,N-bis(2-cyanoethyl)-3-nitrobenzamide
• Synonyms: N1,N1-di(2-cyanoethyl)-4-chloro-3-nitrobenzamide

Database IDs

• MDL Number: MFCD00111905
• PubChem SID: 162068609
• PubChem CID: 2777386

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3611566
• LogD (pH = 7.4): 1.361157
• Log P: 1.361157
• Molar Refractivity: 76.5859 cm^3
• Polarizability: 27.841013 Å^3
• Polar Surface Area: 113.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true