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

C9H7F3N2O6 — CID 134680855

IUPACethyl 3-hydroxy-4-nitro-5-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(OC(F)(F)F)c([N+](=O)[O-])c1O
InChIInChI=1S/C9H7F3N2O6/c1-2-19-8(16)5-7(15)6(14(17)18)4(3-13-5)20-9(10,11)12/h3,15H,2H2,1H3
InChIKeyPIXSGXODHWZERK-UHFFFAOYSA-N
MW296.16 g/mol
LogP1.77
Rot. Bonds4

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

ethyl 3-hydroxy-4-nitro-5-(trifluoromethoxy)pyridine-2-carboxylate (PubChem CID 134680855) has the molecular formula C9H7F3N2O6 and a molecular weight of 296.16 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-nitro-5-(trifluoromethoxy)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-nitro-5-(trifluoromethoxy)pyridine-2-carboxylate
PubChem CID134680855
Molecular FormulaC9H7F3N2O6
Molecular Weight296.16 g/mol
Exact Mass296.03
IUPAC Nameethyl 3-hydroxy-4-nitro-5-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(OC(F)(F)F)c([N+](=O)[O-])c1O
InChIInChI=1S/C9H7F3N2O6/c1-2-19-8(16)5-7(15)6(14(17)18)4(3-13-5)20-9(10,11)12/h3,15H,2H2,1H3
InChIKeyPIXSGXODHWZERK-UHFFFAOYSA-N
XLogP1.77
TPSA111.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 51.77
H-Bond Donors ≤ 51
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-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate
CID 134672833
ethyl 2-methoxy-3-nitro-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 134670204
ethyl 3-hydroxy-5-methoxy-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 134666742
2-(bromomethyl)-4-nitro-5-(trifluoromethoxy)pyridin-3-ol
CID 134678331
ethyl 3-methyl-5-nitro-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 134677650
ethyl 4-amino-3-(fluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 133087391
methyl 3-hydroxy-4-methyl-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134679830
ethyl 5-hydroxy-4-methyl-3-(trifluoromethoxy)pyridine-2-carboxylate
CID 134680335
ethyl 4-(difluoromethyl)-2-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134669717
ethyl 2-[4-iodo-3-nitro-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134681584
ethyl 4-methyl-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134669478

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-nitro-5-(trifluoromethoxy)pyridine-2-carboxylate?
The IUPAC name of ethyl 3-hydroxy-4-nitro-5-(trifluoromethoxy)pyridine-2-carboxylate (CID 134680855) is ethyl 3-hydroxy-4-nitro-5-(trifluoromethoxy)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-4-nitro-5-(trifluoromethoxy)pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-4-nitro-5-(trifluoromethoxy)pyridine-2-carboxylate is CCOC(=O)c1ncc(OC(F)(F)F)c([N+](=O)[O-])c1O.
What is the InChIKey of ethyl 3-hydroxy-4-nitro-5-(trifluoromethoxy)pyridine-2-carboxylate?
The InChIKey is PIXSGXODHWZERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O6/c1-2-19-8(16)5-7(15)6(14(17)18)4(3-13-5)20-9(10,11)12/h3,15H,2H2,1H3.
What are the key properties of ethyl 3-hydroxy-4-nitro-5-(trifluoromethoxy)pyridine-2-carboxylate?
ethyl 3-hydroxy-4-nitro-5-(trifluoromethoxy)pyridine-2-carboxylate has a molecular weight of 296.16 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-nitro-5-(trifluoromethoxy)pyridine-2-carboxylate is sourced from PubChem (CID 134680855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).