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

• ChemBase ID: 246036
• Molecular Formular: C9H13ClN2O
• Molecular Mass: 200.66532
• Monoisotopic Mass: 200.07164073
• SMILES: N(C1CC1)(C(=O)CCl)C(C#N)(C)C
• Canonical SMILES: ClCC(=O)N(C(C#N)(C)C)C1CC1
• InChI: InChI=1S/C9H13ClN2O/c1-9(2,6-11)12(7-3-4-7)8(13)5-10/h7H,3-5H2,1-2H3
• InChIKey: KZGMITNDXJAVHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660783
• PubChem SID: 164301946
• PubChem CID: 4961896

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9574345
• LogD (pH = 7.4): 0.9574345
• Log P: 0.9574345
• Molar Refractivity: 50.4948 cm^3
• Polarizability: 19.513737 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.593

Product Information

• Purity: 95%