5-ethyl-3,4-dihydro-2H-pyrrole

• ChemBase ID: 168514
• Molecular Formular: C6H11N
• Molecular Mass: 97.15824
• Monoisotopic Mass: 97.08914936
• SMILES: C1CCN=C1CC
• Canonical SMILES: CCC1=NCCC1
• InChI: InChI=1S/C6H11N/c1-2-6-4-3-5-7-6/h2-5H2,1H3
• InChIKey: MEPINLVYDXPOSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-3,4-dihydro-2H-pyrrole
• IUPAC Traditional name: 2-ethyl-4,5-dihydro-3H-pyrrole
• Synonyms: 2-Ethyl-1-pyrroline; 2-Ethyl-4,5-dihydro-3H-pyrrole; 5-Ethyl-3,4-dihydro-2H-pyrrole

Database IDs

• CAS Number: 1192-29-6
• PubChem SID: 162262646
• PubChem CID: 3013985

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.3234891
• LogD (pH = 7.4): 0.4385623
• Log P: 1.2701561
• Molar Refractivity: 30.6708 cm^3
• Polarizability: 11.786148 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Colorless Oil

DETAILS

Toronto Research Chemicals - E916560

Flavoring compounds found in Chinese noodles and rice.