ethyl 3-methoxy-4-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate

C10H9F3N2O6 — CID 134668250

IUPACethyl 3-methoxy-4-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(OC(F)(F)F)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C10H9F3N2O6/c1-3-20-9(16)7-8(19-2)5(15(17)18)4-6(14-7)21-10(11,12)13/h4H,3H2,1-2H3
InChIKeyPKDQLQGABDGWME-UHFFFAOYSA-N
MW310.18 g/mol
LogP2.07
Rot. Bonds5

About ethyl 3-methoxy-4-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate

ethyl 3-methoxy-4-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate (PubChem CID 134668250) has the molecular formula C10H9F3N2O6 and a molecular weight of 310.18 g/mol. Its IUPAC name is ethyl 3-methoxy-4-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methoxy-4-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
PubChem CID134668250
Molecular FormulaC10H9F3N2O6
Molecular Weight310.18 g/mol
Exact Mass310.04
IUPAC Nameethyl 3-methoxy-4-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(OC(F)(F)F)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C10H9F3N2O6/c1-3-20-9(16)7-8(19-2)5(15(17)18)4-6(14-7)21-10(11,12)13/h4H,3H2,1-2H3
InChIKeyPKDQLQGABDGWME-UHFFFAOYSA-N
XLogP2.07
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-iodo-3-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134663365
ethyl 2-[2-fluoro-4-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134665024
ethyl 3-methyl-5-nitro-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 134677650
ethyl 4-amino-3-(fluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 133087422
ethyl 2-(fluoromethyl)-3-methoxy-6-(trifluoromethoxy)pyridine-4-carboxylate
CID 134682047
ethyl 4-(aminomethyl)-3-iodo-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134676389
ethyl 4-(difluoromethyl)-3-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134660628
methyl 2-[2-methoxy-4-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668032
ethyl 4-methoxy-6-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134670205
methyl 4-(chloromethyl)-3-methoxy-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134668325
ethyl 2-[2-methyl-3-nitro-6-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134678991
ethyl 2-methyl-5-nitro-3-(trifluoromethoxy)pyridine-4-carboxylate
CID 134662340

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methoxy-4-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate?
The IUPAC name of ethyl 3-methoxy-4-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate (CID 134668250) is ethyl 3-methoxy-4-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-methoxy-4-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-methoxy-4-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate is CCOC(=O)c1nc(OC(F)(F)F)cc([N+](=O)[O-])c1OC.
What is the InChIKey of ethyl 3-methoxy-4-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate?
The InChIKey is PKDQLQGABDGWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O6/c1-3-20-9(16)7-8(19-2)5(15(17)18)4-6(14-7)21-10(11,12)13/h4H,3H2,1-2H3.
What are the key properties of ethyl 3-methoxy-4-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate?
ethyl 3-methoxy-4-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate has a molecular weight of 310.18 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methoxy-4-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate is sourced from PubChem (CID 134668250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).