5-nitro-1,2-dihydropyrimidin-2-one

• ChemBase ID: 286723
• Molecular Formular: C4H3N3O3
• Molecular Mass: 141.08492
• Monoisotopic Mass: 141.01744097
• SMILES: O=c1ncc(c[nH]1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc(=O)[nH]c1
• InChI: InChI=1S/C4H3N3O3/c8-4-5-1-3(2-6-4)7(9)10/h1-2H,(H,5,6,8)
• InChIKey: ZNNRVSOVVLYQBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 5-nitro-1H-pyrimidin-2-one
• Synonyms: 2-Hydroxy-5-nitropyrimidine

Database IDs

• CAS Number: 3264-10-6
• MDL Number: MFCD09028958
• PubChem SID: 180672254
• PubChem CID: 352899

CALCULATED PROPERTIES

• Acid pKa: 7.2296715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.88321483
• LogD (pH = 7.4): -1.202868
• Log P: -0.8761182
• Molar Refractivity: 30.3683 cm^3
• Polarizability: 11.221164 Å^3
• Polar Surface Area: 84.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%