4-[(carbamoylamino)imino]-2,3-dichlorobut-2-enoic acid

• ChemBase ID: 78977
• Molecular Formular: C5H5Cl2N3O3
• Molecular Mass: 226.0175
• Monoisotopic Mass: 224.9707964
• SMILES: N(=C\C(=C(\C(=O)O)/Cl)\Cl)/NC(=O)N
• Canonical SMILES: NC(=O)N/N=C/C(=C(/C(=O)O)\Cl)/Cl
• InChI: InChI=1S/C5H5Cl2N3O3/c6-2(3(7)4(11)12)1-9-10-5(8)13/h1H,(H,11,12)(H3,8,10,13)
• InChIKey: VBMDQADZUXTSKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(carbamoylamino)imino]-2,3-dichlorobut-2-enoic acid
• IUPAC Traditional name: 4-[(carbamoylamino)imino]-2,3-dichlorobut-2-enoic acid
• Synonyms: 4-[2-(aminocarbonyl)hydrazono]-2,3-dichlorobut-2-enoic acid

Database IDs

• MDL Number: MFCD00117393
• PubChem SID: 162043740
• PubChem CID: 9582106

CALCULATED PROPERTIES

• Acid pKa: 3.1223326
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.6818676
• LogD (pH = 7.4): -3.790111
• Log P: -0.33195934
• Molar Refractivity: 46.8639 cm^3
• Polarizability: 17.418337 Å^3
• Polar Surface Area: 104.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true