1,5-dimethyl-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 123578
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: n1(c(ccc1C)C=O)C
• Canonical SMILES: Cn1c(C=O)ccc1C
• InChI: InChI=1S/C7H9NO/c1-6-3-4-7(5-9)8(6)2/h3-5H,1-2H3
• InChIKey: VARKINVTPLTZMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1,5-dimethylpyrrole-2-carbaldehyde
• Synonyms: 1,5-dimethyl-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 1193-59-5
• MDL Number: MFCD09674938
• PubChem SID: 162217931
• PubChem CID: 12280548

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1088707
• LogD (pH = 7.4): 1.1088707
• Log P: 1.1088707
• Molar Refractivity: 37.3247 cm^3
• Polarizability: 13.456169 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true