-
Name
(3Z)-3-(2-oxodihydrofuran-3(2H)-ylidene)octahydroquinoxalin-2(1H)-one
- EINECS
- CAS No. 53959-48-1
- Density 1.269 g/cm3
- Solubility
- Melting Point
- Formula C12H16N2O3
- Boiling Point 522.2 °C at 760 mmHg
- Molecular Weight 236.267
- Flash Point 269.6 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms NSC297118;
- PSA
- LogP
(3Z)-3-(2-Oxooxolan-3-ylidene)-1,4,4alpha,5,6,7,8,8alpha-octahydroquinoxalin-2-one Specification
The (3Z)-3-(2-Oxooxolan-3-ylidene)-1,4,4alpha,5,6,7,8,8alpha-octahydroquinoxalin-2-one, with the CAS registry number 53959-48-1, is also known as NSC297118. This chemical's molecular formula is C12H16N2O3 and molecular weight is 236.116092. Its IUPAC name is called (3Z)-3-(2-oxooxolan-3-ylidene)-1,4,4alpha,5,6,7,8,8alpha-octahydroquinoxalin-2-one.
Physical properties of (3Z)-3-(2-Oxooxolan-3-ylidene)-1,4,4alpha,5,6,7,8,8alpha-octahydroquinoxalin-2-one: (1)ACD/LogP: -1.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.1; (4)ACD/LogD (pH 7.4): -1.1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6.01; (8)ACD/KOC (pH 7.4): 6.01; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)Index of Refraction: 1.553; (12)Molar Refractivity: 59.59 cm3; (13)Molar Volume: 186.1 cm3; (14)Surface Tension: 46.2 dyne/cm; (15)Density: 1.269 g/cm3; (16)Flash Point: 269.6 °C; (17)Enthalpy of Vaporization: 79.56 kJ/mol; (18)Boiling Point: 522.2 °C at 760 mmHg; (19)Vapour Pressure: 5.31E-11 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1CCC2C(C1)NC(=C3CCOC3=O)C(=O)N2
(2)Isomeric SMILES: C1CCC2C(C1)N/C(=C\3/CCOC3=O)/C(=O)N2
(3)InChI: InChI=1S/C12H16N2O3/c15-11-10(7-5-6-17-12(7)16)13-8-3-1-2-4-9(8)14-11/h8-9,13H,1-6H2,(H,14,15)/b10-7-
(4)InChIKey: CVVQPPYXNNAAKX-YFHOEESVSA-N
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