ethyl 5-iodo-3-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate

C9H6F3IN2O5 — CID 134663365

IUPACethyl 5-iodo-3-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(OC(F)(F)F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6F3IN2O5/c1-2-19-8(16)6-5(15(17)18)3-4(13)7(14-6)20-9(10,11)12/h3H,2H2,1H3
InChIKeyYOAHHKPZSLLIIF-UHFFFAOYSA-N
MW406.05 g/mol
LogP2.67
Rot. Bonds4

About ethyl 5-iodo-3-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate

ethyl 5-iodo-3-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate (PubChem CID 134663365) has the molecular formula C9H6F3IN2O5 and a molecular weight of 406.05 g/mol. Its IUPAC name is ethyl 5-iodo-3-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-iodo-3-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
PubChem CID134663365
Molecular FormulaC9H6F3IN2O5
Molecular Weight406.05 g/mol
Exact Mass405.93
IUPAC Nameethyl 5-iodo-3-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(OC(F)(F)F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6F3IN2O5/c1-2-19-8(16)6-5(15(17)18)3-4(13)7(14-6)20-9(10,11)12/h3H,2H2,1H3
InChIKeyYOAHHKPZSLLIIF-UHFFFAOYSA-N
XLogP2.67
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.05
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-iodo-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134666796
ethyl 5-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate
CID 133101673
ethyl 3-methoxy-4-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134668250
3-iodo-2-methyl-5-nitro-6-(trifluoromethoxy)pyridine
CID 130112677
ethyl 2-[6-iodo-4-nitro-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134664758
ethyl 4-methyl-6-nitro-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134677654
ethyl 5-methyl-2-nitro-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134682536
ethyl 4-methyl-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134669478
ethyl 3-methyl-5-nitro-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 134677650
ethyl 6-(difluoromethyl)-5-methyl-3-nitropyridine-2-carboxylate
CID 133099278
ethyl 2-iodo-6-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134666793
diethyl 6-methyl-5-nitropyridine-2,3-dicarboxylate
CID 18937855

Frequently Asked Questions

What is the IUPAC name of ethyl 5-iodo-3-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate?
The IUPAC name of ethyl 5-iodo-3-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate (CID 134663365) is ethyl 5-iodo-3-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-iodo-3-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate?
The canonical SMILES for ethyl 5-iodo-3-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate is CCOC(=O)c1nc(OC(F)(F)F)c(I)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 5-iodo-3-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate?
The InChIKey is YOAHHKPZSLLIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3IN2O5/c1-2-19-8(16)6-5(15(17)18)3-4(13)7(14-6)20-9(10,11)12/h3H,2H2,1H3.
What are the key properties of ethyl 5-iodo-3-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate?
ethyl 5-iodo-3-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate has a molecular weight of 406.05 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-iodo-3-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate is sourced from PubChem (CID 134663365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).