N-(2-chloro-5-nitrophenyl)-2-cyanoacetamide

• ChemBase ID: 36811
• Molecular Formular: C9H6ClN3O3
• Molecular Mass: 239.61524
• Monoisotopic Mass: 239.00976875
• SMILES: c1cc(cc(c1Cl)NC(=O)CC#N)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(NC(=O)CC#N)c(cc1)Cl
• InChI: InChI=1S/C9H6ClN3O3/c10-7-2-1-6(13(15)16)5-8(7)12-9(14)3-4-11/h1-2,5H,3H2,(H,12,14)
• InChIKey: FWTFYRRCXSMWIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-5-nitrophenyl)-2-cyanoacetamide
• IUPAC Traditional name: N-(2-chloro-5-nitrophenyl)-2-cyanoacetamide
• Synonyms: N-(2-Chloro-5-nitrophenyl)-2-cyanoacetamide

Database IDs

• MDL Number: MFCD03382108
• PubChem SID: 161000118
• PubChem CID: 4196899

CALCULATED PROPERTIES

• Acid pKa: 11.88118
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7051622
• LogD (pH = 7.4): 1.7051487
• Log P: 1.7051624
• Molar Refractivity: 58.3739 cm^3
• Polarizability: 20.83517 Å^3
• Polar Surface Area: 98.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false