4-(2-cyanoacetamido)-N,N-dimethylbenzamide

• ChemBase ID: 234481
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: C(=O)(c1ccc(NC(=O)CC#N)cc1)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)NC(=O)CC#N)C
• InChI: InChI=1S/C12H13N3O2/c1-15(2)12(17)9-3-5-10(6-4-9)14-11(16)7-8-13/h3-6H,7H2,1-2H3,(H,14,16)
• InChIKey: YDQAREMCYDXCBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-cyanoacetamido)-N,N-dimethylbenzamide
• IUPAC Traditional name: 4-(2-cyanoacetamido)-N,N-dimethylbenzamide
• Synonyms: 4-[(cyanoacetyl)amino]-N,N-dimethylbenzamide

Database IDs

• MDL Number: MFCD05270918
• PubChem SID: 164290391
• PubChem CID: 2104076

CALCULATED PROPERTIES

• Acid pKa: 9.050906
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45900366
• LogD (pH = 7.4): 0.44953966
• Log P: 0.45912594
• Molar Refractivity: 65.1162 cm^3
• Polarizability: 23.435022 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.632

Product Information

• Purity: 95%