2-ethyl-2,5-dihydro-1H-pyrrole

• ChemBase ID: 308464
• Molecular Formular: C6H11N
• Molecular Mass: 97.15824
• Monoisotopic Mass: 97.08914936
• SMILES: N1C(C=CC1)CC
• Canonical SMILES: CCC1NCC=C1
• InChI: InChI=1S/C6H11N/c1-2-6-4-3-5-7-6/h3-4,6-7H,2,5H2,1H3
• InChIKey: ORNUPIIUYHGIQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1177359-87-3
• MDL Number: MFCD11053978

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.137092
• LogD (pH = 7.4): -1.9486389
• Log P: 1.1019096
• Molar Refractivity: 31.9858 cm^3
• Polarizability: 12.366833 Å^3
• Polar Surface Area: 12.03 Å^2