3-(2-chloro-5-nitrophenyl)-N-phenylprop-2-enamide

• ChemBase ID: 79372
• Molecular Formular: C15H11ClN2O3
• Molecular Mass: 302.71244
• Monoisotopic Mass: 302.0458199
• SMILES: [N+](=O)(c1cc(c(cc1)Cl)/C=C/C(=O)Nc1ccccc1)[O-]
• Canonical SMILES: O=C(Nc1ccccc1)/C=C/c1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C15H11ClN2O3/c16-14-8-7-13(18(20)21)10-11(14)6-9-15(19)17-12-4-2-1-3-5-12/h1-10H,(H,17,19)
• InChIKey: VJEAKZGTUQXYMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-5-nitrophenyl)-N-phenylprop-2-enamide
• IUPAC Traditional name: 3-(2-chloro-5-nitrophenyl)-N-phenylprop-2-enamide
• Synonyms: N1-phenyl-3-(2-chloro-5-nitrophenyl)acrylamide

Database IDs

• MDL Number: MFCD00112545
• PubChem SID: 162044135
• PubChem CID: 5708534

CALCULATED PROPERTIES

• Acid pKa: 14.579083
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.114417
• LogD (pH = 7.4): 4.114417
• Log P: 4.114417
• Molar Refractivity: 83.4667 cm^3
• Polarizability: 30.234707 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true