Chemical Properties of Picrolonic acid (CAS 550-74-3)

InChI

InChI=1S/C10H8N4O5/c1-6-9(14(18)19)10(15)12(11-6)7-2-4-8(5-3-7)13(16)17/h2-5,9H,1H3

InChI Key

OVFUUSPKWADLNJ-UHFFFAOYSA-N

Formula

C10H8N4O5

SMILES

CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1[N+](=O)[O-]

Molecular Weight¹

264.19

CAS

550-74-3

Other Names

• 2-Pyrazolin-5-one, 3-methyl-4-nitro-1-(p-nitrophenyl)-
• 3-Methyl-4-nitro-1-(p-nitrophenyl)-2-pyrazolin-5-one
• 3-methyl-4-nitro-1-p-nitrophenyl-5-pyrazolone
• 3H-Pyrazol-3-one, 1,4-dihydro-5-methyl-4-nitro-2-(4-nitrophenyl)-

• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Similar Compounds

Find more compounds similar to Picrolonic acid.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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