2-amino-5-cyano-N,3-dimethylbenzamide

• ChemBase ID: 291351
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: O=C(NC)c1cc(C#N)cc(C)c1N
• Canonical SMILES: CNC(=O)c1cc(C#N)cc(c1N)C
• InChI: InChI=1S/C10H11N3O/c1-6-3-7(5-11)4-8(9(6)12)10(14)13-2/h3-4H,12H2,1-2H3,(H,13,14)
• InChIKey: UOCPQZOXOQZEGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-cyano-N,3-dimethylbenzamide
• IUPAC Traditional name: 2-amino-5-cyano-N,3-dimethylbenzamide
• Synonyms: 2-Amino-5-cyano-N,3-dimethylbenzamide

Database IDs

• CAS Number: 890707-29-6
• MDL Number: MFCD20690897
• PubChem SID: 180676882
• PubChem CID: 25157282

CALCULATED PROPERTIES

• Acid pKa: 14.804025
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2381519
• LogD (pH = 7.4): 1.2381538
• Log P: 1.2381538
• Molar Refractivity: 55.4963 cm^3
• Polarizability: 19.744389 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%