carbamoylamino 2,6-dichloropyridine-4-carboxylate

• ChemBase ID: 84515
• Molecular Formular: C7H5Cl2N3O3
• Molecular Mass: 250.0389
• Monoisotopic Mass: 248.9707964
• SMILES: n1c(cc(cc1Cl)C(=O)ONC(=O)N)Cl
• Canonical SMILES: O=C(c1cc(Cl)nc(c1)Cl)ONC(=O)N
• InChI: InChI=1S/C7H5Cl2N3O3/c8-4-1-3(2-5(9)11-4)6(13)15-12-7(10)14/h1-2H,(H3,10,12,14)
• InChIKey: JWBKVFLTSOPDSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: carbamoylamino 2,6-dichloropyridine-4-carboxylate
• IUPAC Traditional name: carbamoylamino 2,6-dichloropyridine-4-carboxylate
• Synonyms: N-[(2,6-dichloroisonicotinoyl)oxy]urea

Database IDs

• MDL Number: MFCD02090005
• PubChem SID: 162071631
• PubChem CID: 2782160

CALCULATED PROPERTIES

• Acid pKa: 9.908412
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2608081
• LogD (pH = 7.4): 1.2596397
• Log P: 1.2608231
• Molar Refractivity: 54.3045 cm^3
• Polarizability: 20.401503 Å^3
• Polar Surface Area: 94.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true