5-(2-methylpropyl)-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 121133
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: [nH]1c(ccc1C=O)CC(C)C
• Canonical SMILES: O=Cc1ccc([nH]1)CC(C)C
• InChI: InChI=1S/C9H13NO/c1-7(2)5-8-3-4-9(6-11)10-8/h3-4,6-7,10H,5H2,1-2H3
• InChIKey: AHMZLHXTOPBJGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylpropyl)-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 5-(2-methylpropyl)-1H-pyrrole-2-carbaldehyde
• Synonyms: 5-isobutyl-1H-pyrrole-2-carbaldehyde

Database IDs

• PubChem SID: 162215486
• PubChem CID: 71308059

CALCULATED PROPERTIES

• Acid pKa: 14.257387
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1393049
• LogD (pH = 7.4): 2.1393049
• Log P: 2.1393049
• Molar Refractivity: 46.1016 cm^3
• Polarizability: 17.22027 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds