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

C10H9F3N2O6 — CID 134670328

IUPACethyl 5-methoxy-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1c([N+](=O)[O-])ncc(OC)c1OC(F)(F)F
InChIInChI=1S/C10H9F3N2O6/c1-3-20-9(16)6-7(21-10(11,12)13)5(19-2)4-14-8(6)15(17)18/h4H,3H2,1-2H3
InChIKeyPYIQQUMAZWRGIF-UHFFFAOYSA-N
MW310.18 g/mol
LogP2.07
Rot. Bonds5

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

ethyl 5-methoxy-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate (PubChem CID 134670328) has the molecular formula C10H9F3N2O6 and a molecular weight of 310.18 g/mol. Its IUPAC name is ethyl 5-methoxy-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methoxy-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate
PubChem CID134670328
Molecular FormulaC10H9F3N2O6
Molecular Weight310.18 g/mol
Exact Mass310.04
IUPAC Nameethyl 5-methoxy-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1c([N+](=O)[O-])ncc(OC)c1OC(F)(F)F
InChIInChI=1S/C10H9F3N2O6/c1-3-20-9(16)6-7(21-10(11,12)13)5(19-2)4-14-8(6)15(17)18/h4H,3H2,1-2H3
InChIKeyPYIQQUMAZWRGIF-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 4-(difluoromethyl)-2-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134669717
ethyl 4-methoxy-6-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134670205
ethyl 2-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134663020
ethyl 2-methoxy-3-nitro-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 134670204
ethyl 6-fluoro-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134659773
ethyl 2-[4-methoxy-6-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668278
3-iodo-5-methoxy-2-nitro-4-(trifluoromethoxy)pyridine
CID 134679652
ethyl 2-methyl-4-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134662332
ethyl 2-methyl-5-nitro-3-(trifluoromethoxy)pyridine-4-carboxylate
CID 134662340
ethyl 3-hydroxy-5-methoxy-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 134666742
ethyl 2-[4-fluoro-6-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134664857
ethyl 2-iodo-3-methoxy-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 134659057

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methoxy-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-methoxy-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate (CID 134670328) is ethyl 5-methoxy-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-methoxy-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-methoxy-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate is CCOC(=O)c1c([N+](=O)[O-])ncc(OC)c1OC(F)(F)F.
What is the InChIKey of ethyl 5-methoxy-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate?
The InChIKey is PYIQQUMAZWRGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O6/c1-3-20-9(16)6-7(21-10(11,12)13)5(19-2)4-14-8(6)15(17)18/h4H,3H2,1-2H3.
What are the key properties of ethyl 5-methoxy-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate?
ethyl 5-methoxy-2-nitro-4-(trifluoromethoxy)pyridine-3-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 5-methoxy-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 134670328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).