3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide

• ChemBase ID: 81811
• Molecular Formular: C10H6ClN3O3
• Molecular Mass: 251.62594
• Monoisotopic Mass: 251.00976875
• SMILES: [N+](=O)(c1cc(c(cc1)Cl)/C=C(/C(=O)N)\C#N)[O-]
• Canonical SMILES: N#C/C(=C\c1cc(ccc1Cl)[N+](=O)[O-])/C(=O)N
• InChI: InChI=1S/C10H6ClN3O3/c11-9-2-1-8(14(16)17)4-6(9)3-7(5-12)10(13)15/h1-4H,(H2,13,15)
• InChIKey: MEIGOGSKIWSGEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
• IUPAC Traditional name: 3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
• Synonyms: 3-(2-chloro-5-nitrophenyl)-2-cyanoacrylamide

Database IDs

• MDL Number: MFCD00136180
• PubChem SID: 162068930
• PubChem CID: 736632

CALCULATED PROPERTIES

• Acid pKa: 8.290382
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6856539
• LogD (pH = 7.4): 1.727125
• Log P: 1.6850312
• Molar Refractivity: 62.0652 cm^3
• Polarizability: 22.464827 Å^3
• Polar Surface Area: 112.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true