2,4,5-trimethyl-1-(propan-2-yl)-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 124404
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: n1(c(c(c(c1C)C)C=O)C)C(C)C
• Canonical SMILES: O=Cc1c(C)c(n(c1C)C(C)C)C
• InChI: InChI=1S/C11H17NO/c1-7(2)12-9(4)8(3)11(6-13)10(12)5/h6-7H,1-5H3
• InChIKey: HHEUTRSJEKMLCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trimethyl-1-(propan-2-yl)-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-isopropyl-2,4,5-trimethylpyrrole-3-carbaldehyde
• Synonyms: 1-isopropyl-2,4,5-trimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• PubChem SID: 162218757
• PubChem CID: 30030210

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6752353
• LogD (pH = 7.4): 2.6752353
• Log P: 2.6752353
• Molar Refractivity: 56.8055 cm^3
• Polarizability: 20.668186 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true