1-(1-methyl-4-nitro-1H-imidazol-5-yl)piperazine

• ChemBase ID: 252283
• Molecular Formular: C8H13N5O2
• Molecular Mass: 211.22112
• Monoisotopic Mass: 211.10692468
• SMILES: c1(c(n(cn1)C)N1CCNCC1)[N+](=O)[O-]
• Canonical SMILES: Cn1cnc(c1N1CCNCC1)[N+](=O)[O-]
• InChI: InChI=1S/C8H13N5O2/c1-11-6-10-7(13(14)15)8(11)12-4-2-9-3-5-12/h6,9H,2-5H2,1H3
• InChIKey: YAZIOABODNUXKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-4-nitro-1H-imidazol-5-yl)piperazine
• IUPAC Traditional name: 1-(3-methyl-5-nitroimidazol-4-yl)piperazine
• Synonyms: 1-(1-methyl-4-nitro-1H-imidazol-5-yl)piperazine

Database IDs

• MDL Number: MFCD08444259
• PubChem SID: 164308193
• PubChem CID: 13348560

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6698654
• LogD (pH = 7.4): -1.0871326
• Log P: 0.2743001
• Molar Refractivity: 55.985 cm^3
• Polarizability: 20.180954 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.151

Product Information

• Purity: 95%