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

• ChemBase ID: 308601
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: n1(c(ccc1)C=O)CC#C
• Canonical SMILES: C#CCn1cccc1C=O
• InChI: InChI=1S/C8H7NO/c1-2-5-9-6-3-4-8(9)7-10/h1,3-4,6-7H,5H2
• InChIKey: PTGZZDLIHWQCBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 104501-02-2
• MDL Number: MFCD11695061

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1373925
• LogD (pH = 7.4): 1.1373925
• Log P: 1.1373925
• Molar Refractivity: 39.7552 cm^3
• Polarizability: 14.357116 Å^3
• Polar Surface Area: 22.0 Å^2