(2Z)-2-aminobut-2-enediamide

• ChemBase ID: 159868
• Molecular Formular: C4H7N3O2
• Molecular Mass: 129.11728
• Monoisotopic Mass: 129.05382648
• SMILES: NC(=O)/C(=C/C(=O)N)/N
• Canonical SMILES: NC(=O)/C=C(/C(=O)N)\N
• InChI: InChI=1S/C4H7N3O2/c5-2(4(7)9)1-3(6)8/h1H,5H2,(H2,6,8)(H2,7,9)/b2-1-
• InChIKey: KPYHPLMZKVZJII-UPHRSURJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-aminobut-2-enediamide
• IUPAC Traditional name: (2Z)-2-aminobut-2-enediamide
• Synonyms: Aminobutenediamide; 1-Amino-1,2-ethylenedicarboxamide; 2-Amino-2-butenediamide

Database IDs

• CAS Number: 18486-76-5
• PubChem SID: 162254003
• PubChem CID: 12318820

CALCULATED PROPERTIES

• Acid pKa: 15.534886
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.810653
• LogD (pH = 7.4): -2.8106384
• Log P: -2.8106382
• Molar Refractivity: 31.8763 cm^3
• Polarizability: 11.532706 Å^3
• Polar Surface Area: 112.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true