3-chloro-N,N-bis(cyanomethyl)propanamide

• ChemBase ID: 266386
• Molecular Formular: C7H8ClN3O
• Molecular Mass: 185.61092
• Monoisotopic Mass: 185.03558957
• SMILES: C(=O)(N(CC#N)CC#N)CCCl
• Canonical SMILES: ClCCC(=O)N(CC#N)CC#N
• InChI: InChI=1S/C7H8ClN3O/c8-2-1-7(12)11(5-3-9)6-4-10/h1-2,5-6H2
• InChIKey: OHLQUICBQCSOJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N,N-bis(cyanomethyl)propanamide
• IUPAC Traditional name: 3-chloro-N,N-bis(cyanomethyl)propanamide
• Synonyms: 3-chloro-N,N-bis(cyanomethyl)propanamide

Database IDs

• MDL Number: MFCD02973815
• PubChem SID: 164322296
• PubChem CID: 3315814

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7367153
• LogD (pH = 7.4): -0.7367153
• Log P: -0.7367153
• Molar Refractivity: 43.8397 cm^3
• Polarizability: 16.48494 Å^3
• Polar Surface Area: 67.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): -0.59

Product Information

• Purity: 95%