1-(propan-2-yl)-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 123929
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: n1(cc(cc1)C=O)C(C)C
• Canonical SMILES: O=Cc1ccn(c1)C(C)C
• InChI: InChI=1S/C8H11NO/c1-7(2)9-4-3-8(5-9)6-10/h3-7H,1-2H3
• InChIKey: BXQBOJJFXALBGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-isopropylpyrrole-3-carbaldehyde
• Synonyms: 1-isopropyl-1H-pyrrole-3-carbaldehyde

Database IDs

• CAS Number: 30186-45-9
• MDL Number: MFCD11695054
• PubChem SID: 162218282
• PubChem CID: 14741918

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7626913
• LogD (pH = 7.4): 1.7626913
• Log P: 1.7626913
• Molar Refractivity: 41.4649 cm^3
• Polarizability: 15.375041 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true