1,2,4,5-tetramethyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 123815
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: c1(c(n(c(c1C)C)C)C)C=O
• Canonical SMILES: O=Cc1c(C)c(n(c1C)C)C
• InChI: InChI=1S/C9H13NO/c1-6-7(2)10(4)8(3)9(6)5-11/h5H,1-4H3
• InChIKey: JGQKLLSCCLQIFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4,5-tetramethyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1,2,4,5-tetramethylpyrrole-3-carbaldehyde
• Synonyms: 1,2,4,5-tetramethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• CAS Number: 1087610-71-6
• MDL Number: MFCD13176469
• PubChem SID: 162218168
• PubChem CID: 30030204

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9018524
• LogD (pH = 7.4): 1.9018524
• Log P: 1.9018524
• Molar Refractivity: 47.6381 cm^3
• Polarizability: 16.983217 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true