3,4-dimethyl-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 815793
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: [nH]1c(c(c(c1)C)C)C=O
• Canonical SMILES: O=Cc1[nH]cc(c1C)C
• InChI: InChI=1S/C7H9NO/c1-5-3-8-7(4-9)6(5)2/h3-4,8H,1-2H3
• InChIKey: LRJDGBKOYYAJJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 3,4-dimethyl-1H-pyrrole-2-carbaldehyde
• Synonyms: 3,4-DIMETHYL-1H-PYRROLE-2-CARBOXALDEHYDE

Database IDs

• CAS Number: 19713-89-4

CALCULATED PROPERTIES

• Acid pKa: 16.273983
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7124761
• LogD (pH = 7.4): 1.7124761
• Log P: 1.7124761
• Molar Refractivity: 37.3607 cm^3
• Polarizability: 13.4596815 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%