3-chloro-N-(4-methoxy-2-nitrophenyl)propanamide

• ChemBase ID: 253664
• Molecular Formular: C10H11ClN2O4
• Molecular Mass: 258.65834
• Monoisotopic Mass: 258.04073452
• SMILES: c1([N+](=O)[O-])c(NC(=O)CCCl)ccc(c1)OC
• Canonical SMILES: ClCCC(=O)Nc1ccc(cc1[N+](=O)[O-])OC
• InChI: InChI=1S/C10H11ClN2O4/c1-17-7-2-3-8(9(6-7)13(15)16)12-10(14)4-5-11/h2-3,6H,4-5H2,1H3,(H,12,14)
• InChIKey: CPIGDNZKKCTNJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(4-methoxy-2-nitrophenyl)propanamide
• IUPAC Traditional name: 3-chloro-N-(4-methoxy-2-nitrophenyl)propanamide
• Synonyms: 3-chloro-N-(4-methoxy-2-nitrophenyl)propanamide

Database IDs

• MDL Number: MFCD02973797
• PubChem SID: 164309574
• PubChem CID: 4391738

CALCULATED PROPERTIES

• Acid pKa: 11.804304
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7676255
• LogD (pH = 7.4): 1.7676094
• Log P: 1.7676257
• Molar Refractivity: 64.1615 cm^3
• Polarizability: 23.415894 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 1.652

Product Information

• Purity: 95%