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

C10H9F3N2O6 — CID 134670204

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

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

ethyl 2-methoxy-3-nitro-5-(trifluoromethoxy)pyridine-4-carboxylate (PubChem CID 134670204) has the molecular formula C10H9F3N2O6 and a molecular weight of 310.18 g/mol. Its IUPAC name is ethyl 2-methoxy-3-nitro-5-(trifluoromethoxy)pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-methoxy-3-nitro-5-(trifluoromethoxy)pyridine-4-carboxylate
PubChem CID134670204
Molecular FormulaC10H9F3N2O6
Molecular Weight310.18 g/mol
Exact Mass310.04
IUPAC Nameethyl 2-methoxy-3-nitro-5-(trifluoromethoxy)pyridine-4-carboxylate
SMILESCCOC(=O)c1c(OC(F)(F)F)cnc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C10H9F3N2O6/c1-3-20-9(16)6-5(21-10(11,12)13)4-14-8(19-2)7(6)15(17)18/h4H,3H2,1-2H3
InChIKeyKBHREBJADBHUDA-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 2-methyl-4-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134662332
ethyl 5-methoxy-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134670328
[2-methoxy-3-nitro-5-(trifluoromethoxy)-4-pyridinyl]methanol
CID 134682011
ethyl 3-hydroxy-4-nitro-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134680855
ethyl 4-(difluoromethyl)-2-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134669717
ethyl 2-[5-methoxy-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134662679
4-iodo-2-methoxy-3-nitro-5-(trifluoromethoxy)pyridine
CID 134678852
[2-methoxy-4-nitro-5-(trifluoromethoxy)-3-pyridinyl]methanol
CID 134670161
ethyl 3-hydroxy-5-methoxy-2-(trifluoromethoxy)pyridine-4-carboxylate
CID 134665109
ethyl 2-iodo-3-methoxy-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 134659057
ethyl 6-fluoro-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134659773
ethyl 4-chloro-6-methoxy-5-nitropyridine-3-carboxylate
CID 59225794

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methoxy-3-nitro-5-(trifluoromethoxy)pyridine-4-carboxylate?
The IUPAC name of ethyl 2-methoxy-3-nitro-5-(trifluoromethoxy)pyridine-4-carboxylate (CID 134670204) is ethyl 2-methoxy-3-nitro-5-(trifluoromethoxy)pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-methoxy-3-nitro-5-(trifluoromethoxy)pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-methoxy-3-nitro-5-(trifluoromethoxy)pyridine-4-carboxylate is CCOC(=O)c1c(OC(F)(F)F)cnc(OC)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-methoxy-3-nitro-5-(trifluoromethoxy)pyridine-4-carboxylate?
The InChIKey is KBHREBJADBHUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O6/c1-3-20-9(16)6-5(21-10(11,12)13)4-14-8(19-2)7(6)15(17)18/h4H,3H2,1-2H3.
What are the key properties of ethyl 2-methoxy-3-nitro-5-(trifluoromethoxy)pyridine-4-carboxylate?
ethyl 2-methoxy-3-nitro-5-(trifluoromethoxy)pyridine-4-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 2-methoxy-3-nitro-5-(trifluoromethoxy)pyridine-4-carboxylate is sourced from PubChem (CID 134670204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).