1-cyclopentyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 123930
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: n1(cc(cc1)C=O)C1CCCC1
• Canonical SMILES: O=Cc1ccn(c1)C1CCCC1
• InChI: InChI=1S/C10H13NO/c12-8-9-5-6-11(7-9)10-3-1-2-4-10/h5-8,10H,1-4H2
• InChIKey: ZFIRIEJTBQEVHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-cyclopentylpyrrole-3-carbaldehyde
• Synonyms: 1-cyclopentyl-1H-pyrrole-3-carbaldehyde

Database IDs

• CAS Number: 1071359-81-3
• MDL Number: MFCD11695056
• PubChem SID: 162218283
• PubChem CID: 28689572

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.34401
• LogD (pH = 7.4): 2.34401
• Log P: 2.34401
• Molar Refractivity: 48.7107 cm^3
• Polarizability: 18.32989 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true