Chemical Properties of 2,3-Dihydro-4-methyl-7-nitro-1H-1,5-benzodiazepin-2-one (CAS 37546-86-4)

InChI

InChI=1S/C10H9N3O3/c1-6-4-10(14)12-8-3-2-7(13(15)16)5-9(8)11-6/h2-3,5H,4H2,1H3,(H,12,14)

InChI Key

XRCMCWYNHVSDJX-UHFFFAOYSA-N

Formula

C10H9N3O3

SMILES

CC1=Nc2cc([N+](=O)[O-])ccc2NC(=O)C1

Molecular Weight¹

219.20

CAS

37546-86-4

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[197.13; 484.15]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			9.91000e+00
Coefficient B			7.49760e-01
Coefficient C			-2.18920e-04
Coefficient D			-5.66000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	197.13	J/mol×K	273.00	Calculated Property
Cp,gas	245.25	J/mol×K	353.78	Calculated Property
Cp,gas	289.74	J/mol×K	434.56	Calculated Property
Cp,gas	330.40	J/mol×K	515.33	Calculated Property
Cp,gas	367.07	J/mol×K	596.11	Calculated Property
Cp,gas	399.56	J/mol×K	676.89	Calculated Property
Cp,gas	427.69	J/mol×K	757.67	Calculated Property
Cp,gas	451.28	J/mol×K	838.44	Calculated Property
Cp,gas	470.16	J/mol×K	919.22	Calculated Property
Cp,gas	484.15	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2,3-Dihydro-4-methyl-7-nitro-1H-1,5-benzodiazepin-2-one.

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
• Joback Method
• McGowan Method
• NIST Webbook

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