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| CAS No.: | 7364-33-2 |
|---|---|
| Name: | 3-HYDROXY-6-NITRO (1H)INDAZOLE |
| Molecular Structure: | |
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| Formula: | C7H5N3O3 |
| Molecular Weight: | 179.135 |
| Synonyms: | 3-Indazolinone,6-nitro- (7CI,8CI);6-Nitro-1,2-dihydroindazol-3-one;6-Nitro-3-indazolinone;NSC 87549; |
| EINECS: | 230-905-8 |
| Density: | 1.506 g/cm3 |
| Melting Point: | 243℃ |
| Boiling Point: | 274.6 °C at 760 mmHg |
| Flash Point: | 119.9 °C |
| PSA: | 94.47000 |
| LogP: | 1.28760 |
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Specification
The 3-Hydroxy-6-nitro(1H)indazole is an organic compound with the formula C7H5N3O3. The IUPAC name of thsi chemical is 6-nitro-1,2-dihydroindazol-3-one. With the CAS registry number 7364-33-2 and EINECS 230-905-8, it is also named as 1,2-Dihydro-6-nitro-3H-indazol-3-one. In addition, the molecular weight is 179.1329.
The other characteristics of 3-Hydroxy-6-nitro(1H)indazole can be summarized as: (1)ACD/LogP: 1.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.48; (4)ACD/LogD (pH 7.4): 1.48; (5)ACD/BCF (pH 5.5): 7.86; (6)ACD/BCF (pH 7.4): 7.85; (7)ACD/KOC (pH 5.5): 152.25; (8)ACD/KOC (pH 7.4): 152.04; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.634; (13)Molar Refractivity: 42.57 cm3; (14)Molar Volume: 118.9 cm3; (15)Polarizability: 16.87×10-24 cm3; (16)Surface Tension: 60 dyne/cm; (17)Enthalpy of Vaporization: 51.3 kJ/mol; (18)Vapour Pressure: 0.00536 mmHg at 25°C; (19)Tautomer Count: 10; (20)Exact Mass: 179.033091; (21)MonoIsotopic Mass: 179.033091; (22)Topological Polar Surface Area: 87; (23)Heavy Atom Count: 13; (24)Complexity: 250.
People can use the following data to convert to the molecule structure.
1. SMILES:[O-][N+](=O)c1ccc2c(c1)NNC2=O
2. InChI:InChI=1/C7H5N3O3/c11-7-5-2-1-4(10(12)13)3-6(5)8-9-7/h1-3H,(H2,8,9,11)
3. InChIKey:BNLMXABHKLAIAG-UHFFFAOYAE
4. Std. InChI:InChI=1S/C7H5N3O3/c11-7-5-2-1-4(10(12)13)3-6(5)8-9-7/h1-3H,(H2,8,9,11)
5. Std. InChIKey:BNLMXABHKLAIAG-UHFFFAOYSA-N