5-nitro-6-(2,2,2-trifluoroethyl)-1H-indazole

C9H6F3N3O2 — CID 176724107

IUPAC5-nitro-6-(2,2,2-trifluoroethyl)-1H-indazole
SMILESO=[N+]([O-])c1cc2cn[nH]c2cc1CC(F)(F)F
InChIInChI=1S/C9H6F3N3O2/c10-9(11,12)3-5-1-7-6(4-13-14-7)2-8(5)15(16)17/h1-2,4H,3H2,(H,13,14)
InChIKeyUJTVRROSGGGGMM-UHFFFAOYSA-N
MW245.16 g/mol
LogP2.58
Rot. Bonds2

About 5-nitro-6-(2,2,2-trifluoroethyl)-1H-indazole

5-nitro-6-(2,2,2-trifluoroethyl)-1H-indazole (PubChem CID 176724107) has the molecular formula C9H6F3N3O2 and a molecular weight of 245.16 g/mol. Its IUPAC name is 5-nitro-6-(2,2,2-trifluoroethyl)-1H-indazole.

Molecular Properties

Compound Name5-nitro-6-(2,2,2-trifluoroethyl)-1H-indazole
PubChem CID176724107
Molecular FormulaC9H6F3N3O2
Molecular Weight245.16 g/mol
Exact Mass245.04
IUPAC Name5-nitro-6-(2,2,2-trifluoroethyl)-1H-indazole
SMILESO=[N+]([O-])c1cc2cn[nH]c2cc1CC(F)(F)F
InChIInChI=1S/C9H6F3N3O2/c10-9(11,12)3-5-1-7-6(4-13-14-7)2-8(5)15(16)17/h1-2,4H,3H2,(H,13,14)
InChIKeyUJTVRROSGGGGMM-UHFFFAOYSA-N
XLogP2.58
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-Nitroindazole
CID 1893
1H-Indazol-5-amine
CID 88012
5-Nitroindazole
CID 21501
6-Nitroindazole
CID 24239
4-Nitroindazole
CID 18057
3-(3-nitrophenyl)-1H-pyrazole
CID 2737070
6-(trifluoromethyl)-1H-indazole
CID 21455599
6-Methyl-1H-indazole
CID 12639191
6-methyl-7-nitro-1H-indazole
CID 1480032
4-phenyl-6-(trifluoromethyl)-1H-indazole
CID 71735205
5-Nitro-3-phenyl-1H-indazole
CID 617444
3-Iodo-5-nitro-1H-indazole
CID 12475305

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-(2,2,2-trifluoroethyl)-1H-indazole?
The IUPAC name of 5-nitro-6-(2,2,2-trifluoroethyl)-1H-indazole (CID 176724107) is 5-nitro-6-(2,2,2-trifluoroethyl)-1H-indazole.
What is the SMILES notation for 5-nitro-6-(2,2,2-trifluoroethyl)-1H-indazole?
The canonical SMILES for 5-nitro-6-(2,2,2-trifluoroethyl)-1H-indazole is O=[N+]([O-])c1cc2cn[nH]c2cc1CC(F)(F)F.
What is the InChIKey of 5-nitro-6-(2,2,2-trifluoroethyl)-1H-indazole?
The InChIKey is UJTVRROSGGGGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O2/c10-9(11,12)3-5-1-7-6(4-13-14-7)2-8(5)15(16)17/h1-2,4H,3H2,(H,13,14).
What are the key properties of 5-nitro-6-(2,2,2-trifluoroethyl)-1H-indazole?
5-nitro-6-(2,2,2-trifluoroethyl)-1H-indazole has a molecular weight of 245.16 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-(2,2,2-trifluoroethyl)-1H-indazole is sourced from PubChem (CID 176724107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).