ethyl 2-methyl-5-nitro-3-(trifluoromethoxy)pyridine-4-carboxylate

C10H9F3N2O5 — CID 134662340

IUPACethyl 2-methyl-5-nitro-3-(trifluoromethoxy)pyridine-4-carboxylate
SMILESCCOC(=O)c1c([N+](=O)[O-])cnc(C)c1OC(F)(F)F
InChIInChI=1S/C10H9F3N2O5/c1-3-19-9(16)7-6(15(17)18)4-14-5(2)8(7)20-10(11,12)13/h4H,3H2,1-2H3
InChIKeyJQJKJBQZMASTSU-UHFFFAOYSA-N
MW294.19 g/mol
LogP2.37
Rot. Bonds4

About ethyl 2-methyl-5-nitro-3-(trifluoromethoxy)pyridine-4-carboxylate

ethyl 2-methyl-5-nitro-3-(trifluoromethoxy)pyridine-4-carboxylate (PubChem CID 134662340) has the molecular formula C10H9F3N2O5 and a molecular weight of 294.19 g/mol. Its IUPAC name is ethyl 2-methyl-5-nitro-3-(trifluoromethoxy)pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-nitro-3-(trifluoromethoxy)pyridine-4-carboxylate
PubChem CID134662340
Molecular FormulaC10H9F3N2O5
Molecular Weight294.19 g/mol
Exact Mass294.05
IUPAC Nameethyl 2-methyl-5-nitro-3-(trifluoromethoxy)pyridine-4-carboxylate
SMILESCCOC(=O)c1c([N+](=O)[O-])cnc(C)c1OC(F)(F)F
InChIInChI=1S/C10H9F3N2O5/c1-3-19-9(16)7-6(15(17)18)4-14-5(2)8(7)20-10(11,12)13/h4H,3H2,1-2H3
InChIKeyJQJKJBQZMASTSU-UHFFFAOYSA-N
XLogP2.37
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethyl 2-[2-methyl-5-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134671389
ethyl 3-methyl-5-nitro-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 134677650
ethyl 2-methyl-4-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134662332
ethyl 5-methoxy-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134670328
ethyl 5-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate
CID 134672833
ethyl 4-methoxy-6-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134670205
ethyl 2-methoxy-3-nitro-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 134670204
ethyl 4-nitro-2-(trifluoromethyl)pyridine-3-carboxylate
CID 133096769
ethyl 2-fluoro-5-(fluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134658635
ethyl 6-fluoro-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134659773
ethyl 4-(difluoromethyl)-2-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134669717
6-methyl-4-nitro-5-(trifluoromethoxy)pyridin-3-ol
CID 130111846

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-nitro-3-(trifluoromethoxy)pyridine-4-carboxylate?
The IUPAC name of ethyl 2-methyl-5-nitro-3-(trifluoromethoxy)pyridine-4-carboxylate (CID 134662340) is ethyl 2-methyl-5-nitro-3-(trifluoromethoxy)pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-nitro-3-(trifluoromethoxy)pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-nitro-3-(trifluoromethoxy)pyridine-4-carboxylate is CCOC(=O)c1c([N+](=O)[O-])cnc(C)c1OC(F)(F)F.
What is the InChIKey of ethyl 2-methyl-5-nitro-3-(trifluoromethoxy)pyridine-4-carboxylate?
The InChIKey is JQJKJBQZMASTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O5/c1-3-19-9(16)7-6(15(17)18)4-14-5(2)8(7)20-10(11,12)13/h4H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-5-nitro-3-(trifluoromethoxy)pyridine-4-carboxylate?
ethyl 2-methyl-5-nitro-3-(trifluoromethoxy)pyridine-4-carboxylate has a molecular weight of 294.19 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-nitro-3-(trifluoromethoxy)pyridine-4-carboxylate is sourced from PubChem (CID 134662340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).