1-(2,2-dimethoxyethyl)-1H-imidazole-2-carbaldehyde

• ChemBase ID: 123042
• Molecular Formular: C8H12N2O3
• Molecular Mass: 184.19248
• Monoisotopic Mass: 184.08479225
• SMILES: n1(c(ncc1)C=O)CC(OC)OC
• Canonical SMILES: COC(Cn1ccnc1C=O)OC
• InChI: InChI=1S/C8H12N2O3/c1-12-8(13-2)5-10-4-3-9-7(10)6-11/h3-4,6,8H,5H2,1-2H3
• InChIKey: BOODSYZKXBLUJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethoxyethyl)-1H-imidazole-2-carbaldehyde
• IUPAC Traditional name: 1-(2,2-dimethoxyethyl)imidazole-2-carbaldehyde
• Synonyms: 1-(2,2-dimethoxyethyl)-1H-imidazole-2-carbaldehyde

Database IDs

• PubChem SID: 162217395
• PubChem CID: 28284458

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6695148
• LogD (pH = 7.4): 0.6888655
• Log P: 0.6891189
• Molar Refractivity: 46.7821 cm^3
• Polarizability: 17.79392 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true