(1r,3r)-3-(4-nitro-1H-imidazol-1-yl)cyclobutan-1-amine

• ChemBase ID: 65778
• Molecular Formular: C7H10N4O2
• Molecular Mass: 182.1799
• Monoisotopic Mass: 182.08037558
• SMILES: c1nc(cn1[C@@H]1C[C@H](C1)N)[N+](=O)[O-]
• Canonical SMILES: N[C@@H]1C[C@H](C1)n1cnc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H10N4O2/c8-5-1-6(2-5)10-3-7(9-4-10)11(12)13/h3-6H,1-2,8H2/t5-,6-
• InChIKey: RNVXOAVJOJVPQT-IZLXSQMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,3r)-3-(4-nitro-1H-imidazol-1-yl)cyclobutan-1-amine
• IUPAC Traditional name: (1r,3r)-3-(4-nitroimidazol-1-yl)cyclobutan-1-amine
• Synonyms: (1r,3r)-3-(4-Nitro-1H-imidazol-1-yl)cyclobutanamine

Database IDs

• MDL Number: MFCD22199264
• PubChem SID: 162031517
• PubChem CID: 20738541

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1417046
• LogD (pH = 7.4): -2.7698302
• Log P: -0.116161555
• Molar Refractivity: 46.5997 cm^3
• Polarizability: 17.191607 Å^3
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%