The 4-Nitropyridine-2-carboxylic acid 1-oxide with cas registry number of 14933-78-9, belongs to the following product categorie: Pyridines. It has the systematic name of 4-nitropyridine-2-carboxylic acid 1-oxide. And its IUPAC name is 4-nitro-1-oxidopyridin-1-ium-2-carboxylic acid.
Physical properties about this chemical are: (1)ACD/LogP: -0.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.81; (4)ACD/LogD (pH 7.4): -3.83; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 96.23 Å2; (13)Index of Refraction: 1.653; (14)Molar Refractivity: 39.81 cm3; (15)Molar Volume: 108.6 cm3; (16)Polarizability: 15.78×10-24cm3; (17)Surface Tension: 82.8 dyne/cm; (18)Enthalpy of Vaporization: 87.8 kJ/mol; (19)Vapour Pressure: 4.34E-13 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1[n+]([O-])ccc([N+]([O-])=O)c1;
(2)InChI: InChI=1/C6H4N2O5/c9-6(10)5-3-4(8(12)13)1-2-7(5)11/h1-3H,(H,9,10);
(3)InChIKey: KKYQRQZYRFVFTG-UHFFFAOYAC;
(4)Std. InChI: InChI=1S/C6H4N2O5/c9-6(10)5-3-4(8(12)13)1-2-7(5)11/h1-3H,(H,9,10);
(5)Std. InChIKey: KKYQRQZYRFVFTG-UHFFFAOYSA-N
|