4-chloro-N-(3-nitrophenyl)butanamide

• ChemBase ID: 253665
• Molecular Formular: C10H11ClN2O3
• Molecular Mass: 242.65894
• Monoisotopic Mass: 242.0458199
• SMILES: [N+](=O)(c1cc(NC(=O)CCCCl)ccc1)[O-]
• Canonical SMILES: ClCCCC(=O)Nc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C10H11ClN2O3/c11-6-2-5-10(14)12-8-3-1-4-9(7-8)13(15)16/h1,3-4,7H,2,5-6H2,(H,12,14)
• InChIKey: KNMIIQANYVGPTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(3-nitrophenyl)butanamide
• IUPAC Traditional name: 4-chloro-N-(3-nitrophenyl)butanamide
• Synonyms: 4-chloro-N-(3-nitrophenyl)butanamide

Database IDs

• MDL Number: MFCD01918226
• PubChem SID: 164309575
• PubChem CID: 2380634

CALCULATED PROPERTIES

• Acid pKa: 13.553773
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.213958
• LogD (pH = 7.4): 2.2139578
• Log P: 2.213958
• Molar Refractivity: 62.4533 cm^3
• Polarizability: 22.674696 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.377

Product Information

• Purity: 95%