4,5-dichloro-2-(hydroxymethyl)-6-nitro-2,3-dihydropyridazin-3-one

• ChemBase ID: 84651
• Molecular Formular: C5H3Cl2N3O4
• Molecular Mass: 240.00102
• Monoisotopic Mass: 238.95006095
• SMILES: n1c(c(c(Cl)c(=O)n1CO)Cl)[N+](=O)[O-]
• Canonical SMILES: OCn1nc([N+](=O)[O-])c(c(c1=O)Cl)Cl
• InChI: InChI=1S/C5H3Cl2N3O4/c6-2-3(7)5(12)9(1-11)8-4(2)10(13)14/h11H,1H2
• InChIKey: MVDWAHGOMODUSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-2-(hydroxymethyl)-6-nitro-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4,5-dichloro-2-(hydroxymethyl)-6-nitropyridazin-3-one
• Synonyms: 4,5-dichloro-2-(hydroxymethyl)-6-nitro-2,3-dihydropyridazin-3-one

Database IDs

• MDL Number: MFCD00239022
• PubChem SID: 162071767
• PubChem CID: 2782334

CALCULATED PROPERTIES

• Acid pKa: 13.465246
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3171275
• LogD (pH = 7.4): 1.317127
• Log P: 1.3171275
• Molar Refractivity: 47.0805 cm^3
• Polarizability: 17.702425 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true