1-(prop-2-en-1-yl)-1H-pyrrole

• ChemBase ID: 271067
• Molecular Formular: C7H9N
• Molecular Mass: 107.15306
• Monoisotopic Mass: 107.07349929
• SMILES: n1(cccc1)CC=C
• Canonical SMILES: C=CCn1cccc1
• InChI: InChI=1S/C7H9N/c1-2-5-8-6-3-4-7-8/h2-4,6-7H,1,5H2
• InChIKey: JHFNJRVFKOQALR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-2-en-1-yl)-1H-pyrrole
• IUPAC Traditional name: 1-(prop-2-en-1-yl)pyrrole
• Synonyms: 1-(prop-2-en-1-yl)-1H-pyrrole

Database IDs

• MDL Number: MFCD12187367
• PubChem SID: 164326977
• PubChem CID: 527525

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.008056
• LogD (pH = 7.4): 2.008056
• Log P: 2.008056
• Molar Refractivity: 34.8762 cm^3
• Polarizability: 13.351522 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.988

Product Information

• Purity: 95%