2-chloro-N-(1-cyano-1-methylethyl)-N-methylacetamide

• ChemBase ID: 251564
• Molecular Formular: C7H11ClN2O
• Molecular Mass: 174.62804
• Monoisotopic Mass: 174.05599066
• SMILES: N(C(=O)CCl)(C(C#N)(C)C)C
• Canonical SMILES: ClCC(=O)N(C(C#N)(C)C)C
• InChI: InChI=1S/C7H11ClN2O/c1-7(2,5-9)10(3)6(11)4-8/h4H2,1-3H3
• InChIKey: YXMRZCNUPULPAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1-cyano-1-methylethyl)-N-methylacetamide
• IUPAC Traditional name: 2-chloro-N-(1-cyano-1-methylethyl)-N-methylacetamide
• Synonyms: 2-chloro-N-(1-cyano-1-methylethyl)-N-methylacetamide

Database IDs

• MDL Number: MFCD13195794
• PubChem SID: 164307474
• PubChem CID: 45791352

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.49186993
• LogD (pH = 7.4): 0.49186993
• Log P: 0.49186993
• Molar Refractivity: 43.2836 cm^3
• Polarizability: 16.573568 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 0.239

Product Information

• Purity: 95%