3-ethoxy-4-(1-methylhydrazin-1-yl)cyclobut-3-ene-1,2-dione

• ChemBase ID: 84016
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: N(C1=C(OCC)C(=O)C1=O)(N)C
• Canonical SMILES: CCOC1=C(C(=O)C1=O)N(N)C
• InChI: InChI=1S/C7H10N2O3/c1-3-12-7-4(9(2)8)5(10)6(7)11/h3,8H2,1-2H3
• InChIKey: WIDAVRPWQRQITQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-(1-methylhydrazin-1-yl)cyclobut-3-ene-1,2-dione
• IUPAC Traditional name: 3-ethoxy-4-(1-methylhydrazin-1-yl)cyclobut-3-ene-1,2-dione
• Synonyms: 3-ethoxy-4-(1-methylhydrazino)cyclobut-3-ene-1,2-dione

Database IDs

• CAS Number: 175204-27-0
• MDL Number: MFCD00176859
• PubChem SID: 162071132
• PubChem CID: 2781293

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6803856
• LogD (pH = 7.4): -0.646594
• Log P: -0.6461457
• Molar Refractivity: 45.2112 cm^3
• Polarizability: 16.139162 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true