2-chloro-N-(2-cyano-4-nitrophenyl)propanamide

• ChemBase ID: 234363
• Molecular Formular: C10H8ClN3O3
• Molecular Mass: 253.64182
• Monoisotopic Mass: 253.02541881
• SMILES: [N+](=O)(c1cc(c(NC(=O)C(Cl)C)cc1)C#N)[O-]
• Canonical SMILES: N#Cc1cc(ccc1NC(=O)C(Cl)C)[N+](=O)[O-]
• InChI: InChI=1S/C10H8ClN3O3/c1-6(11)10(15)13-9-3-2-8(14(16)17)4-7(9)5-12/h2-4,6H,1H3,(H,13,15)
• InChIKey: NGPIWHVRKMJIQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-cyano-4-nitrophenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(2-cyano-4-nitrophenyl)propanamide
• Synonyms: 2-chloro-N-(2-cyano-4-nitrophenyl)propanamide

Database IDs

• MDL Number: MFCD06356463
• PubChem SID: 164290273
• PubChem CID: 4997246

CALCULATED PROPERTIES

• Acid pKa: 11.602543
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1131444
• LogD (pH = 7.4): 2.1131186
• Log P: 2.1131446
• Molar Refractivity: 63.2144 cm^3
• Polarizability: 22.725525 Å^3
• Polar Surface Area: 98.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.57

Product Information

• Purity: 95%