1-cyclopentyl-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 124004
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: n1(c(ccc1)C=O)C1CCCC1
• Canonical SMILES: O=Cc1cccn1C1CCCC1
• InChI: InChI=1S/C10H13NO/c12-8-10-6-3-7-11(10)9-4-1-2-5-9/h3,6-9H,1-2,4-5H2
• InChIKey: BGODSQVXIILUQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-cyclopentylpyrrole-2-carbaldehyde
• Synonyms: 1-cyclopentyl-1H-pyrrole-2-carbaldehyde

Database IDs

• PubChem SID: 162218357
• PubChem CID: 17604933

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2640114
• LogD (pH = 7.4): 2.2640114
• Log P: 2.2640114
• Molar Refractivity: 48.5882 cm^3
• Polarizability: 18.329851 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true