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

C10H9F3N2O5 — CID 134677650

IUPACethyl 3-methyl-5-nitro-4-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCCOC(=O)c1ncc([N+](=O)[O-])c(OC(F)(F)F)c1C
InChIInChI=1S/C10H9F3N2O5/c1-3-19-9(16)7-5(2)8(20-10(11,12)13)6(4-14-7)15(17)18/h4H,3H2,1-2H3
InChIKeyFTCMQCUXJOEMSP-UHFFFAOYSA-N
MW294.19 g/mol
LogP2.37
Rot. Bonds4

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

ethyl 3-methyl-5-nitro-4-(trifluoromethoxy)pyridine-2-carboxylate (PubChem CID 134677650) has the molecular formula C10H9F3N2O5 and a molecular weight of 294.19 g/mol. Its IUPAC name is ethyl 3-methyl-5-nitro-4-(trifluoromethoxy)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-nitro-4-(trifluoromethoxy)pyridine-2-carboxylate
PubChem CID134677650
Molecular FormulaC10H9F3N2O5
Molecular Weight294.19 g/mol
Exact Mass294.05
IUPAC Nameethyl 3-methyl-5-nitro-4-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCCOC(=O)c1ncc([N+](=O)[O-])c(OC(F)(F)F)c1C
InChIInChI=1S/C10H9F3N2O5/c1-3-19-9(16)7-5(2)8(20-10(11,12)13)6(4-14-7)15(17)18/h4H,3H2,1-2H3
InChIKeyFTCMQCUXJOEMSP-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-methyl-5-nitro-3-(trifluoromethoxy)pyridine-4-carboxylate
CID 134662340
ethyl 5-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate
CID 134672833
ethyl 5-hydroxy-4-methyl-3-(trifluoromethoxy)pyridine-2-carboxylate
CID 134680335
2-chloro-3-methyl-5-nitro-4-(trifluoromethoxy)pyridine
CID 119001829
ethyl 2-[2-methyl-5-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134671389
ethyl 3-hydroxy-4-nitro-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134680855
ethyl 3-methoxy-4-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134668250
ethyl 4-(chloromethyl)-5-hydroxy-3-(trifluoromethoxy)pyridine-2-carboxylate
CID 134680721
ethyl 4-methoxy-6-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134670205
ethyl 5-iodo-3-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134663365
ethyl 4-(bromomethyl)-5-iodo-3-(trifluoromethoxy)pyridine-2-carboxylate
CID 134678471
ethyl 5-methoxy-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134670328

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-nitro-4-(trifluoromethoxy)pyridine-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-nitro-4-(trifluoromethoxy)pyridine-2-carboxylate (CID 134677650) is ethyl 3-methyl-5-nitro-4-(trifluoromethoxy)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-nitro-4-(trifluoromethoxy)pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-nitro-4-(trifluoromethoxy)pyridine-2-carboxylate is CCOC(=O)c1ncc([N+](=O)[O-])c(OC(F)(F)F)c1C.
What is the InChIKey of ethyl 3-methyl-5-nitro-4-(trifluoromethoxy)pyridine-2-carboxylate?
The InChIKey is FTCMQCUXJOEMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O5/c1-3-19-9(16)7-5(2)8(20-10(11,12)13)6(4-14-7)15(17)18/h4H,3H2,1-2H3.
What are the key properties of ethyl 3-methyl-5-nitro-4-(trifluoromethoxy)pyridine-2-carboxylate?
ethyl 3-methyl-5-nitro-4-(trifluoromethoxy)pyridine-2-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 3-methyl-5-nitro-4-(trifluoromethoxy)pyridine-2-carboxylate is sourced from PubChem (CID 134677650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).