1-cyclohexyl-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 17657
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: n1(C2CCCCC2)c(ccc1)C=O
• Canonical SMILES: O=Cc1cccn1C1CCCCC1
• InChI: InChI=1S/C11H15NO/c13-9-11-7-4-8-12(11)10-5-2-1-3-6-10/h4,7-10H,1-3,5-6H2
• InChIKey: GEZMAGRHANFXAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-cyclohexylpyrrole-2-carbaldehyde
• Synonyms: 1-Cyclohexyl-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 878422-21-0
• MDL Number: MFCD00457594
• PubChem SID: 160980964
• PubChem CID: 3163702

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.70858
• LogD (pH = 7.4): 2.70858
• Log P: 2.70858
• Molar Refractivity: 53.1892 cm^3
• Polarizability: 20.17263 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false