1-tert-butyl-4-methyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 124584
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: n1(cc(c(c1)C)C=O)C(C)(C)C
• Canonical SMILES: O=Cc1cn(cc1C)C(C)(C)C
• InChI: InChI=1S/C10H15NO/c1-8-5-11(10(2,3)4)6-9(8)7-12/h5-7H,1-4H3
• InChIKey: FFMNVAFTMOIQHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-4-methyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-tert-butyl-4-methylpyrrole-3-carbaldehyde
• Synonyms: 1-(tert-butyl)-4-methyl-1H-pyrrole-3-carbaldehyde

Database IDs

• PubChem SID: 162218937
• PubChem CID: 30030195

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5566893
• LogD (pH = 7.4): 2.5566893
• Log P: 2.5566893
• Molar Refractivity: 51.1443 cm^3
• Polarizability: 18.982264 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true