3-[(1-methyl-4-nitro-1H-imidazol-5-yl)oxy]aniline

• ChemBase ID: 239459
• Molecular Formular: C10H10N4O3
• Molecular Mass: 234.2114
• Monoisotopic Mass: 234.0752902
• SMILES: c1(c(n(cn1)C)Oc1cc(N)ccc1)[N+](=O)[O-]
• Canonical SMILES: Nc1cccc(c1)Oc1n(C)cnc1[N+](=O)[O-]
• InChI: InChI=1S/C10H10N4O3/c1-13-6-12-9(14(15)16)10(13)17-8-4-2-3-7(11)5-8/h2-6H,11H2,1H3
• InChIKey: CKIUCMZNQPJPLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-methyl-4-nitro-1H-imidazol-5-yl)oxy]aniline
• IUPAC Traditional name: 3-[(3-methyl-5-nitroimidazol-4-yl)oxy]aniline
• Synonyms: 3-[(1-methyl-4-nitro-1H-imidazol-5-yl)oxy]aniline

Database IDs

• MDL Number: MFCD12857020
• PubChem SID: 164295369
• PubChem CID: 54909307

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3703471
• LogD (pH = 7.4): 1.3735054
• Log P: 1.3735458
• Molar Refractivity: 61.7422 cm^3
• Polarizability: 22.336363 Å^3
• Polar Surface Area: 98.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.455

Product Information

• Purity: 95%