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

• ChemBase ID: 123810
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: n1(c(ccc1)C=O)CC=C
• Canonical SMILES: C=CCn1cccc1C=O
• InChI: InChI=1S/C8H9NO/c1-2-5-9-6-3-4-8(9)7-10/h2-4,6-7H,1,5H2
• InChIKey: PNZWYEBTQGJWJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 101001-68-7
• MDL Number: MFCD11505317
• PubChem SID: 162218163
• PubChem CID: 10942480

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6405593
• LogD (pH = 7.4): 1.6405593
• Log P: 1.6405593
• Molar Refractivity: 41.3377 cm^3
• Polarizability: 15.215373 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true