ethyl [(2-cyanophenyl)carbamoyl]formate

• ChemBase ID: 118428
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: C(=O)(Nc1c(C#N)cccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)Nc1ccccc1C#N
• InChI: InChI=1S/C11H10N2O3/c1-2-16-11(15)10(14)13-9-6-4-3-5-8(9)7-12/h3-6H,2H2,1H3,(H,13,14)
• InChIKey: LYNISAGITOKJKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl [(2-cyanophenyl)carbamoyl]formate
• IUPAC Traditional name: ethyl [(2-cyanophenyl)carbamoyl]formate
• Synonyms: ethyl [(2-cyanophenyl)amino](oxo)acetate

Database IDs

• MDL Number: MFCD00835333
• PubChem SID: 162091193
• PubChem CID: 319444

CALCULATED PROPERTIES

• Acid pKa: 9.963812
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7626677
• LogD (pH = 7.4): 1.7615569
• Log P: 1.7626818
• Molar Refractivity: 57.9552 cm^3
• Polarizability: 21.529976 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.839

Product Information

• Purity: 95+%