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

• ChemBase ID: 308357
• Molecular Formular: C7H13N
• Molecular Mass: 111.18482
• Monoisotopic Mass: 111.10479942
• SMILES: N1C(C=CC1)CCC
• Canonical SMILES: CCCC1NCC=C1
• InChI: InChI=1S/C7H13N/c1-2-4-7-5-3-6-8-7/h3,5,7-8H,2,4,6H2,1H3
• InChIKey: AOTYBMVEFSQQPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 70882-10-9
• MDL Number: MFCD11053960

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.6922545
• LogD (pH = 7.4): -1.4904555
• Log P: 1.5464784
• Molar Refractivity: 36.5868 cm^3
• Polarizability: 14.213848 Å^3
• Polar Surface Area: 12.03 Å^2