3-(2,2-dimethylhydrazin-1-yl)-4-ethoxycyclobut-3-ene-1,2-dione

• ChemBase ID: 84015
• Molecular Formular: C8H12N2O3
• Molecular Mass: 184.19248
• Monoisotopic Mass: 184.08479225
• SMILES: N(C1=C(OCC)C(=O)C1=O)N(C)C
• Canonical SMILES: CCOC1=C(C(=O)C1=O)NN(C)C
• InChI: InChI=1S/C8H12N2O3/c1-4-13-8-5(9-10(2)3)6(11)7(8)12/h9H,4H2,1-3H3
• InChIKey: HYJWXTVSRMZZFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dimethylhydrazin-1-yl)-4-ethoxycyclobut-3-ene-1,2-dione
• IUPAC Traditional name: 3-(2,2-dimethylhydrazin-1-yl)-4-ethoxycyclobut-3-ene-1,2-dione
• Synonyms: 3-(2,2-dimethylhydrazino)-4-ethoxycyclobut-3-ene-1,2-dione

Database IDs

• CAS Number: 31525-22-1
• MDL Number: MFCD00174287
• PubChem SID: 162071131
• PubChem CID: 2781291

CALCULATED PROPERTIES

• Acid pKa: 19.415916
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.42247522
• LogD (pH = 7.4): -0.4224697
• Log P: -0.42246962
• Molar Refractivity: 59.5387 cm^3
• Polarizability: 17.962305 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%