ethyl (2Z)-3-[(E)-(carbamoylimino)amino]but-2-enoate

• ChemBase ID: 253717
• Molecular Formular: C7H11N3O3
• Molecular Mass: 185.18054
• Monoisotopic Mass: 185.08004123
• SMILES: C(=C(\N=N\C(=O)N)/C)\C(=O)OCC
• Canonical SMILES: C/C(=C/C(=O)OCC)/N=N/C(=O)N
• InChI: InChI=1S/C7H11N3O3/c1-3-13-6(11)4-5(2)9-10-7(8)12/h4H,3H2,1-2H3,(H2,8,12)/b5-4-,10-9+
• InChIKey: DZKJGHCQIBAZFI-HJXNJETESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-3-[(E)-(carbamoylimino)amino]but-2-enoate
• IUPAC Traditional name: ethyl (2Z)-3-[(E)-(carbamoylimino)amino]but-2-enoate
• Synonyms: ethyl 3-[(aminocarbonyl)diazenyl]but-2-enoate

Database IDs

• MDL Number: MFCD09383885
• PubChem SID: 164309627
• PubChem CID: 13220332

CALCULATED PROPERTIES

• Acid pKa: 12.450932
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08608565
• LogD (pH = 7.4): -0.08608224
• Log P: -0.08608569
• Molar Refractivity: 46.2839 cm^3
• Polarizability: 17.176498 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.185

Product Information

• Purity: 95%