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

• ChemBase ID: 16850
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: c1(n(ccc1)C(C)C)C=O
• Canonical SMILES: O=Cc1cccn1C(C)C
• InChI: InChI=1S/C8H11NO/c1-7(2)9-5-3-4-8(9)6-10/h3-7H,1-2H3
• InChIKey: UOQYIUGOKYHBSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 23373-77-5
• MDL Number: MFCD07186350
• PubChem SID: 160980157
• PubChem CID: 3155970

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6826924
• LogD (pH = 7.4): 1.6826924
• Log P: 1.6826924
• Molar Refractivity: 41.3424 cm^3
• Polarizability: 15.375001 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