1-(propan-2-yl)-1H-imidazole-5-carbaldehyde

• ChemBase ID: 309413
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: n1(c(cnc1)C=O)C(C)C
• Canonical SMILES: O=Cc1cncn1C(C)C
• InChI: InChI=1S/C7H10N2O/c1-6(2)9-5-8-3-7(9)4-10/h3-6H,1-2H3
• InChIKey: VGIWEUWQSDSUIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-1H-imidazole-5-carbaldehyde
• IUPAC Traditional name: 3-isopropylimidazole-4-carbaldehyde
• Synonyms: 1-isopropyl-1H-imidazole-5-carbaldehyde

Database IDs

• CAS Number: 183012-99-9
• MDL Number: MFCD14584628

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.35614747
• LogD (pH = 7.4): 0.482217
• Log P: 0.4843383
• Molar Refractivity: 39.5384 cm^3
• Polarizability: 14.494486 Å^3
• Polar Surface Area: 34.89 Å^2