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1086393-02-3

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Basic Information
CAS No.: 1086393-02-3
Name: 5-nitropyrimidine-2-carboxylicacid
Molecular Structure:
Molecular Structure of 1086393-02-3 (5-nitropyrimidine-2-carboxylicacid)
Formula: C5H3N3O4
Molecular Weight: 169.10
Synonyms: 5-nitropyrimidine-2-carboxylic acid;
Density: 1.686 g/cm3
Boiling Point: 482.1 °C at 760 mmHg
Flash Point: 245.3 °C
PSA: 108.90000
LogP: 0.60620
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Specification

This chemical is called 2-Pyrimidinecarboxylicacid, 5-nitro-, and its systematic name is 5-Nitropyrimidine-2-carboxylic acid. With the molecular formula of C5H3N3O4, its molecular weight is 169.10. The CAS registry number of the chemical is 1086393-02-3. 

Other characteristics of 2-Pyrimidinecarboxylicacid, 5-nitro- can be summarised as followings: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 7; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 108.9 Å2; (10)Index of Refraction: 1.635; (11)Molar Refractivity: 35.91 cm3; (12)Molar Volume: 100.2 cm3; (13)Polarizability: 14.23×10-24cm3; (14)Surface Tension: 95.2 dyne/cm; (15)Density: 1.686 g/cm3; (16)Flash Point: 245.3 °C; (17)Enthalpy of Vaporization: 78.67 kJ/mol; (18)Boiling Point: 482.1 °C at 760 mmHg; (19)Vapour Pressure: 4.19E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: c1c(cnc(n1)C(=O)O)[N+](=O)[O-]
2.InChI: InChI=1/C5H3N3O4/c9-5(10)4-6-1-3(2-7-4)8(11)12/h1-2H,(H,9,10)
3.InChIKey: DFFNNSKQSUCTCZ-UHFFFAOYAK
4.Std. InChI: InChI=1S/C5H3N3O4/c9-5(10)4-6-1-3(2-7-4)8(11)12/h1-2H,(H,9,10)
5.Std. InChIKey: DFFNNSKQSUCTCZ-UHFFFAOYSA-N