1-tert-butyl-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 17568
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: n1(c(ccc1)C=O)C(C)(C)C
• Canonical SMILES: O=Cc1cccn1C(C)(C)C
• InChI: InChI=1S/C9H13NO/c1-9(2,3)10-6-4-5-8(10)7-11/h4-7H,1-3H3
• InChIKey: VFGRWHIUIWPYOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-tert-butylpyrrole-2-carbaldehyde
• Synonyms: 1-tert-Butyl-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 23373-78-6
• MDL Number: MFCD07186505
• PubChem SID: 160980875
• PubChem CID: 3163390

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9632691
• LogD (pH = 7.4): 1.9632691
• Log P: 1.9632691
• Molar Refractivity: 45.9806 cm^3
• Polarizability: 17.217398 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