3,4,6-trifluoro-2-methyl-5-nitroindazole

C8H4F3N3O2 — CID 21407819

IUPAC3,4,6-trifluoro-2-methyl-5-nitroindazole
SMILESCn1nc2cc(F)c([N+](=O)[O-])c(F)c2c1F
InChIInChI=1S/C8H4F3N3O2/c1-13-8(11)5-4(12-13)2-3(9)7(6(5)10)14(15)16/h2H,1H3
InChIKeyIJWBNWPTIOSAQP-UHFFFAOYSA-N
MW231.13 g/mol
LogP1.90
Rot. Bonds1

About 3,4,6-trifluoro-2-methyl-5-nitroindazole

3,4,6-trifluoro-2-methyl-5-nitroindazole (PubChem CID 21407819) has the molecular formula C8H4F3N3O2 and a molecular weight of 231.13 g/mol. Its IUPAC name is 3,4,6-trifluoro-2-methyl-5-nitroindazole.

Molecular Properties

Compound Name3,4,6-trifluoro-2-methyl-5-nitroindazole
PubChem CID21407819
Molecular FormulaC8H4F3N3O2
Molecular Weight231.13 g/mol
Exact Mass231.03
IUPAC Name3,4,6-trifluoro-2-methyl-5-nitroindazole
SMILESCn1nc2cc(F)c([N+](=O)[O-])c(F)c2c1F
InChIInChI=1S/C8H4F3N3O2/c1-13-8(11)5-4(12-13)2-3(9)7(6(5)10)14(15)16/h2H,1H3
InChIKeyIJWBNWPTIOSAQP-UHFFFAOYSA-N
XLogP1.90
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.13
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3,4,6-trifluoro-2-methyl-5-nitroindazole?
The IUPAC name of 3,4,6-trifluoro-2-methyl-5-nitroindazole (CID 21407819) is 3,4,6-trifluoro-2-methyl-5-nitroindazole.
What is the SMILES notation for 3,4,6-trifluoro-2-methyl-5-nitroindazole?
The canonical SMILES for 3,4,6-trifluoro-2-methyl-5-nitroindazole is Cn1nc2cc(F)c([N+](=O)[O-])c(F)c2c1F.
What is the InChIKey of 3,4,6-trifluoro-2-methyl-5-nitroindazole?
The InChIKey is IJWBNWPTIOSAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3N3O2/c1-13-8(11)5-4(12-13)2-3(9)7(6(5)10)14(15)16/h2H,1H3.
What are the key properties of 3,4,6-trifluoro-2-methyl-5-nitroindazole?
3,4,6-trifluoro-2-methyl-5-nitroindazole has a molecular weight of 231.13 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trifluoro-2-methyl-5-nitroindazole is sourced from PubChem (CID 21407819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).