N-cyano-3,4,5-trimethoxybenzamide

• ChemBase ID: 60596
• Molecular Formular: C11H12N2O4
• Molecular Mass: 236.22398
• Monoisotopic Mass: 236.07970687
• SMILES: c1(c(c(cc(c1)C(=O)NC#N)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)NC#N
• InChI: InChI=1S/C11H12N2O4/c1-15-8-4-7(11(14)13-6-12)5-9(16-2)10(8)17-3/h4-5H,1-3H3,(H,13,14)
• InChIKey: RNIOTFCFTCRCFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyano-3,4,5-trimethoxybenzamide
• IUPAC Traditional name: N-cyano-3,4,5-trimethoxybenzamide
• Synonyms: N-Cyano-3,4,5-trimethoxybenzamide

Database IDs

• MDL Number: MFCD19103501
• PubChem SID: 162026337
• PubChem CID: 56760827

CALCULATED PROPERTIES

• Acid pKa: 9.5142975
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.55502766
• LogD (pH = 7.4): 0.55212015
• Log P: 0.55506486
• Molar Refractivity: 60.3816 cm^3
• Polarizability: 22.497198 Å^3
• Polar Surface Area: 80.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false