Chemical Properties of RTI 2

InChI

InChI=1S/C15H16N4O/c1-3-18-12-8-6-10-17-14(12)19(4-2)13-11(15(18)20)7-5-9-16-13/h5-10H,3-4H2,1-2H3

InChI Key

ISMYLNZMKJLINI-UHFFFAOYSA-N

Formula

C15H16N4O

SMILES

CCN1C(=O)c2cccnc2N(CC)c2ncccc21

Molecular Weight¹

268.32

Other Names

• 5,11-diethyldipyrido[2,3-b:3',2'-e][1,4]diazepin-6-one

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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).
• P_c : Critical Pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7129		Relay (... Calculated Property
ΔfG°	301.01	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	70.14	kJ/mol	Relay (... Calculated Property
ΔvapH°	100.28	kJ/mol	Relay (... Calculated Property
IE	7.75	eV	Relay (... Calculated Property
log10WS	[-2.86; -2.86]
log10WS	-2.86		Aq. Sol...
log10WS	-2.86		Estimat...
logPoct/wat	2.615		Crippen Calculated Property
McVol	205.320	ml/mol	McGowan Calculated Property
Pc	2493.89	kPa	Relay (... Calculated Property ⚠️
Tboil	670.10	K	Relay (... Calculated Property
Tc	1005.30	K	Relay (... Calculated Property
Tfus	442.26	K	Relay (... Calculated Property
Vc	0.764	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to RTI 2.

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
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method

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