1-cyclopentyl-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 16136
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: n1(c(cc(c1C)C=O)C)C1CCCC1
• Canonical SMILES: O=Cc1cc(n(c1C)C1CCCC1)C
• InChI: InChI=1S/C12H17NO/c1-9-7-11(8-14)10(2)13(9)12-5-3-4-6-12/h7-8,12H,3-6H2,1-2H3
• InChIKey: VEJZOGKWLNXARJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-cyclopentyl-2,5-dimethylpyrrole-3-carbaldehyde
• Synonyms: 1-Cyclopentyl-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• CAS Number: 326916-19-2
• MDL Number: MFCD02704355
• PubChem SID: 160979443
• PubChem CID: 3155801

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7431328
• LogD (pH = 7.4): 2.7431328
• Log P: 2.7431328
• Molar Refractivity: 59.0101 cm^3
• Polarizability: 21.858644 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