2-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]acetamide

• ChemBase ID: 260571
• Molecular Formular: C11H13ClN2O3
• Molecular Mass: 256.68552
• Monoisotopic Mass: 256.06146997
• SMILES: [N+](=O)(c1cc(C(N(C(=O)CCl)C)C)ccc1)[O-]
• Canonical SMILES: ClCC(=O)N(C(c1cccc(c1)[N+](=O)[O-])C)C
• InChI: InChI=1S/C11H13ClN2O3/c1-8(13(2)11(15)7-12)9-4-3-5-10(6-9)14(16)17/h3-6,8H,7H2,1-2H3
• InChIKey: YJNXCBZPMBAIPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]acetamide
• Synonyms: 2-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]acetamide

Database IDs

• MDL Number: MFCD22421921
• PubChem SID: 164316481
• PubChem CID: 71758714

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.03544
• LogD (pH = 7.4): 2.03544
• Log P: 2.03544
• Molar Refractivity: 65.3686 cm^3
• Polarizability: 24.507833 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.631

Product Information

• Purity: 95%