(E)-N-{[1-(2,2-dimethoxyethyl)-1H-imidazol-2-yl]methylidene}hydroxylamine

• ChemBase ID: 56241
• Molecular Formular: C8H13N3O3
• Molecular Mass: 199.20712
• Monoisotopic Mass: 199.09569129
• SMILES: N(=C\c1n(ccn1)CC(OC)OC)/O
• Canonical SMILES: COC(Cn1ccnc1/C=N/O)OC
• InChI: InChI=1S/C8H13N3O3/c1-13-8(14-2)6-11-4-3-9-7(11)5-10-12/h3-5,8,12H,6H2,1-2H3/b10-5+
• InChIKey: SULVYDYFKGMGEN-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{[1-(2,2-dimethoxyethyl)-1H-imidazol-2-yl]methylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{[1-(2,2-dimethoxyethyl)imidazol-2-yl]methylidene}hydroxylamine
• Synonyms: 1-(2,2-Dimethoxyethyl)-1H-imidazole-2-carbaldehyde oxime

Database IDs

• MDL Number: MFCD12197734
• PubChem SID: 162061004
• PubChem CID: 46779192

CALCULATED PROPERTIES

• Acid pKa: 9.953753
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.46788743
• LogD (pH = 7.4): 0.5648465
• Log P: 0.69859874
• Molar Refractivity: 50.6038 cm^3
• Polarizability: 19.157108 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false