1-cyclohexyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 123931
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: n1(cc(cc1)C=O)C1CCCCC1
• Canonical SMILES: O=Cc1ccn(c1)C1CCCCC1
• InChI: InChI=1S/C11H15NO/c13-9-10-6-7-12(8-10)11-4-2-1-3-5-11/h6-9,11H,1-5H2
• InChIKey: HXPPVRJYJMNGAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-cyclohexylpyrrole-3-carbaldehyde
• Synonyms: 1-cyclohexyl-1H-pyrrole-3-carbaldehyde

Database IDs

• PubChem SID: 162218284
• PubChem CID: 28689573

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.788579
• LogD (pH = 7.4): 2.788579
• Log P: 2.788579
• Molar Refractivity: 53.3117 cm^3
• Polarizability: 20.172668 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true