Basic information
- Name:
6-Quinoxalinecarbonitrile,1,2,3,4-tetrahydro-7-nitro-2,3-dioxo-
- CAS No.:
115066-14-3
- Molecular Structure:
- Formula:
- C9H4N4O4
- Molecular Weight:
- 232.1525
- Synonyms:
- 2,3-Dioxo-7-nitro-1,2,3,4-tetrahydroquinoxaline-6-carbonitrile;6-Cyano-2,3-dihydroxy-7-nitroquinoxaline;6-Cyano-7-nitroquinoxaline-2,3-dione;CNQX;FG 9065;
- Density:
- 1.71 g/cm3
- Melting Point:
- 300 °C
- Boiling Point:
- 659.3 °C at 760 mmHg
- Flash Point:
- 352.6 °C
- Appearance:
- pale yellow solid
- Hazard Symbols:
Xi- Safety Description:
- 22-24/25 Details
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Specification
The 6-Quinoxalinecarbonitrile,1,2,3,4-tetrahydro-7-nitro-2,3-dioxo-, with its CAS registry number 115066-14-3, has the IUPAC name of 7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile. Besides, for being a kind of pale yellow solid, this chemical has the molecular foumula of C9H4N4O4, and it belongs to the product categories which include Heterocyclic Compounds; Neurochemicals; Glutamate receptor; Glutamate. When you are dealing with this chemical, you should be careful. For this chemical may cause inflammation to the skin or other mucous and it will be toxic if in contact with skin or swallowed. As to its storage method, you should keep it in the cool and well-ventilated place.
The characteristics of 6-Quinoxalinecarbonitrile,1,2,3,4-tetrahydro-7-nitro-2,3-dioxo- are as follows: (1)ACD/LogP: 0.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 2.36; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 34.42; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 110.23 Å2; (13)Index of Refraction: 1.698; (14)Molar Refractivity: 52.09 cm3; (15)Molar Volume: 134.9 cm3; (16)Polarizability: 20.65×10-24cm3; (17)Surface Tension: 97.3 dyne/cm; (18)Density: 1.71 g/cm3; (19)Flash Point: 352.6 °C; (20)Enthalpy of Vaporization: 100.55 kJ/mol; (21)Boiling Point: 659.3 °C at 760 mmHg; (22)Vapour Pressure: 5.46E-18 mmHg at 25°C; (23)Exact Mass: 232.023255; (24)MonoIsotopic Mass: 232.023255; (25)Topological Polar Surface Area: 128; (26)Heavy Atom Count: 17; (27)Complexity: 434; (28)Covalently-Bonded Unit Count: 1; (29)Feature 3D Acceptor Count: 5; (30)Feature 3D Donor Count: 2; (31)Feature 3D Anion Count: 1; (32)Feature 3D Ring Count: 2.
What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: C1=C(C(=CC2=C1NC(=O)C(=O)N2)[N+](=O)[O-])C#N
(2)InChI: InChI=1S/C9H4N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H,(H,11,14)(H,12,15)
(3)InChIKey: RPXVIAFEQBNEAX-UHFFFAOYSA-N
