1-propyl-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 261961
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: n1(c(ccc1)C=O)CCC
• Canonical SMILES: CCCn1cccc1C=O
• InChI: InChI=1S/C8H11NO/c1-2-5-9-6-3-4-8(9)7-10/h3-4,6-7H,2,5H2,1H3
• InChIKey: ZJVXXKFZMHRLLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-propylpyrrole-2-carbaldehyde
• Synonyms: 1-propyl-1H-pyrrole-2-carbaldehyde

Database IDs

• MDL Number: MFCD07364519
• PubChem SID: 164317871
• PubChem CID: 23004756

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7886398
• LogD (pH = 7.4): 1.7886398
• Log P: 1.7886398
• Molar Refractivity: 41.4476 cm^3
• Polarizability: 15.375227 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.873

Product Information

• Purity: 95%