methyl 1-(cyanomethyl)-1H-pyrrole-2-carboxylate

• ChemBase ID: 308089
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: c1(n(ccc1)CC#N)C(=O)OC
• Canonical SMILES: N#CCn1cccc1C(=O)OC
• InChI: InChI=1S/C8H8N2O2/c1-12-8(11)7-3-2-5-10(7)6-4-9/h2-3,5H,6H2,1H3
• InChIKey: VNRDJXPPAFDJNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(cyanomethyl)-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 1-(cyanomethyl)pyrrole-2-carboxylate
• Synonyms: methyl 1-(cyanomethyl)-1H-pyrrole-2-carboxylate

Database IDs

• CAS Number: 123257-07-8
• MDL Number: MFCD05669618

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.73621607
• LogD (pH = 7.4): 0.73619974
• Log P: 0.73621625
• Molar Refractivity: 42.6802 cm^3
• Polarizability: 16.02774 Å^3
• Polar Surface Area: 55.02 Å^2