1-ethyl-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 311778
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: n1(c(ccc1)C=O)CC
• Canonical SMILES: O=Cc1cccn1CC
• InChI: InChI=1S/C7H9NO/c1-2-8-5-3-4-7(8)6-9/h3-6H,2H2,1H3
• InChIKey: DVLGEHCERRWDIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-ethylpyrrole-2-carbaldehyde
• Synonyms: 1-ethyl-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 2167-14-8
• MDL Number: MFCD11909543

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2661175
• LogD (pH = 7.4): 1.2661175
• Log P: 1.2661175
• Molar Refractivity: 36.9236 cm^3
• Polarizability: 13.533668 Å^3
• Polar Surface Area: 22.0 Å^2