nitrourea

• ChemBase ID: 128634
• Molecular Formular: CH3N3O3
• Molecular Mass: 105.05282
• Monoisotopic Mass: 105.01744097
• SMILES: C(=O)(N)N[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)NC(=O)N
• InChI: InChI=1S/CH3N3O3/c2-1(5)3-4(6)7/h(H3,2,3,5)
• InChIKey: CMUOJBJRZUHRMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nitrourea
• IUPAC Traditional name: urea, nitro-
• Synonyms: N-Nitrourea; N-Nitrocarbamide; Nitrourea

Database IDs

• CAS Number: 556-89-8
• PubChem SID: 162222941
• PubChem CID: 62372
• Chemspider ID: 56160
• Wikipedia Title: Nitrourea

CALCULATED PROPERTIES

• Acid pKa: 3.1114306
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8208224
• LogD (pH = 7.4): -1.8341703
• Log P: -0.8913994
• Molar Refractivity: 20.251 cm^3
• Polarizability: 7.1693516 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true