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69099-99-6

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Basic Information
CAS No.: 69099-99-6
Name: 2(1H)-Pyrimidinone, 4-amino-5-nitro- (9CI)
Article Data: 11
Molecular Structure:
Molecular Structure of 69099-99-6 (2(1H)-Pyrimidinone, 4-amino-5-nitro- (9CI))
Formula: C4H4N4O3
Molecular Weight: 156.101
Synonyms: 2(1H)-Pyrimidinone,4-amino-5-nitro- (9CI);Cytosine, 5-nitro- (6CI,7CI);5-Nitrocytosine;NSC266148;
Density: 2.02 g/cm3
Melting Point: >360℃
Boiling Point: 553.4 °C at 760 mmHg
Flash Point: 288.5 °C
PSA: 117.59000
LogP: 0.36470
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Specification

This chemical is called 2(1H)-Pyrimidinone,6-amino-5-nitro-, and its systematic name is 6-amino-5-nitropyrimidin-2(1H)-one. With the molecular formula of C4H4N4O3, its molecular weight is 156.09956. The CAS registry number of this chemical is 69099-99-6. Additionally, its product category is Pyrimidine.

Other characteristics of the 2(1H)-Pyrimidinone,6-amino-5-nitro- can be summarised as followings: (1)ACD/LogP: -3.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.63; (4)ACD/LogD (pH 7.4): -4.65; (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: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 81.73 Å2; (13)Index of Refraction: 1.798; (14)Molar Refractivity: 32.96 cm3; (15)Molar Volume: 77.1 cm3; (16)Polarizability: 13.06×10-24cm3; (17)Surface Tension: 113.2 dyne/cm; (18)Density: 2.02 g/cm3; (19)Flash Point: 288.5 °C; (20)Enthalpy of Vaporization: 86.54 kJ/mol; (21)Boiling Point: 553.4 °C at 760 mmHg; (22)Vapour Pressure: 7.43E-13 mmHg at 25°C. 

You can still convert the following datas into molecular structure: 
1.SMILES: O=C1/N=C\C(\[N+]([O-])=O)=C(\N)N1
2.InChI: InChI=1/C4H4N4O3/c5-3-2(8(10)11)1-6-4(9)7-3/h1H,(H3,5,6,7,9)
3.InChIKey: SPDBZGFVYQCVIU-UHFFFAOYAS