methyl 2,5-dihydro-1H-pyrrole-2-carboxylate

• ChemBase ID: 308339
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: C(=O)(C1NCC=C1)OC
• Canonical SMILES: COC(=O)C1NCC=C1
• InChI: InChI=1S/C6H9NO2/c1-9-6(8)5-3-2-4-7-5/h2-3,5,7H,4H2,1H3
• InChIKey: COLQEKJVIARUEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,5-dihydro-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 2,5-dihydro-1H-pyrrole-2-carboxylate
• Synonyms: methyl 2,5-dihydro-1H-pyrrole-2-carboxylate

Database IDs

• MDL Number: MFCD18447639

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2861843
• LogD (pH = 7.4): -0.09209842
• Log P: -0.0013540897
• Molar Refractivity: 33.642 cm^3
• Polarizability: 13.117323 Å^3
• Polar Surface Area: 38.33 Å^2