5-nitro-2-(2,2,2-trifluoroethoxy)pyridine-4-carboxylic acid

C8H5F3N2O5 — CID 114089663

IUPAC5-nitro-2-(2,2,2-trifluoroethoxy)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(OCC(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C8H5F3N2O5/c9-8(10,11)3-18-6-1-4(7(14)15)5(2-12-6)13(16)17/h1-2H,3H2,(H,14,15)
InChIKeyXINMGPRBQFIHNM-UHFFFAOYSA-N
MW266.13 g/mol
LogP1.63
Rot. Bonds4

About 5-nitro-2-(2,2,2-trifluoroethoxy)pyridine-4-carboxylic acid

5-nitro-2-(2,2,2-trifluoroethoxy)pyridine-4-carboxylic acid (PubChem CID 114089663) has the molecular formula C8H5F3N2O5 and a molecular weight of 266.13 g/mol. Its IUPAC name is 5-nitro-2-(2,2,2-trifluoroethoxy)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-nitro-2-(2,2,2-trifluoroethoxy)pyridine-4-carboxylic acid
PubChem CID114089663
Molecular FormulaC8H5F3N2O5
Molecular Weight266.13 g/mol
Exact Mass266.02
IUPAC Name5-nitro-2-(2,2,2-trifluoroethoxy)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(OCC(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C8H5F3N2O5/c9-8(10,11)3-18-6-1-4(7(14)15)5(2-12-6)13(16)17/h1-2H,3H2,(H,14,15)
InChIKeyXINMGPRBQFIHNM-UHFFFAOYSA-N
XLogP1.63
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.13
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-nitro-2,4-bis(2,2,2-trifluoroethoxy)pyridine
CID 12868380
2-methoxy-5-nitropyridine-4-carboxylic acid
CID 105451249
2-(3-methoxypropoxy)-5-nitropyridine-4-carboxylic acid
CID 114089673
2-(1-methylpyrrolidin-3-yl)oxy-5-nitropyridine-4-carboxylic acid
CID 112741285
5-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid
CID 114403116
4-chloro-2-nitro-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide
CID 46467097
(4-methyl-5-nitro-2-pyridinyl) trifluoromethanesulfonate
CID 86079677
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 24603441
N'-hydroxy-5-nitro-6-(2,2,2-trifluoroethoxy)pyridine-3-carboximidamide
CID 103470634
6-(2,2,2-trifluoroethoxy)-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 169016600
2-chloro-5-nitro-4-(trifluoromethyl)benzoic acid
CID 178201491
2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 118704084

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(2,2,2-trifluoroethoxy)pyridine-4-carboxylic acid?
The IUPAC name of 5-nitro-2-(2,2,2-trifluoroethoxy)pyridine-4-carboxylic acid (CID 114089663) is 5-nitro-2-(2,2,2-trifluoroethoxy)pyridine-4-carboxylic acid.
What is the SMILES notation for 5-nitro-2-(2,2,2-trifluoroethoxy)pyridine-4-carboxylic acid?
The canonical SMILES for 5-nitro-2-(2,2,2-trifluoroethoxy)pyridine-4-carboxylic acid is O=C(O)c1cc(OCC(F)(F)F)ncc1[N+](=O)[O-].
What is the InChIKey of 5-nitro-2-(2,2,2-trifluoroethoxy)pyridine-4-carboxylic acid?
The InChIKey is XINMGPRBQFIHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O5/c9-8(10,11)3-18-6-1-4(7(14)15)5(2-12-6)13(16)17/h1-2H,3H2,(H,14,15).
What are the key properties of 5-nitro-2-(2,2,2-trifluoroethoxy)pyridine-4-carboxylic acid?
5-nitro-2-(2,2,2-trifluoroethoxy)pyridine-4-carboxylic acid has a molecular weight of 266.13 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(2,2,2-trifluoroethoxy)pyridine-4-carboxylic acid is sourced from PubChem (CID 114089663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).