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

C9H6F3IN2O5 — CID 134666793

IUPACethyl 2-iodo-6-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(OC(F)(F)F)c([N+](=O)[O-])nc1I
InChIInChI=1S/C9H6F3IN2O5/c1-2-19-8(16)4-3-5(20-9(10,11)12)7(15(17)18)14-6(4)13/h3H,2H2,1H3
InChIKeyBISWMIFEVSLHAT-UHFFFAOYSA-N
MW406.05 g/mol
LogP2.67
Rot. Bonds4

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

ethyl 2-iodo-6-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate (PubChem CID 134666793) has the molecular formula C9H6F3IN2O5 and a molecular weight of 406.05 g/mol. Its IUPAC name is ethyl 2-iodo-6-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-iodo-6-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate
PubChem CID134666793
Molecular FormulaC9H6F3IN2O5
Molecular Weight406.05 g/mol
Exact Mass405.93
IUPAC Nameethyl 2-iodo-6-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(OC(F)(F)F)c([N+](=O)[O-])nc1I
InChIInChI=1S/C9H6F3IN2O5/c1-2-19-8(16)4-3-5(20-9(10,11)12)7(15(17)18)14-6(4)13/h3H,2H2,1H3
InChIKeyBISWMIFEVSLHAT-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': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 2-(bromomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134665879
ethyl 5-methyl-2-nitro-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134682536
ethyl 6-fluoro-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134659773
[2-iodo-6-nitro-5-(trifluoromethoxy)-3-pyridinyl]methanol
CID 134678950
ethyl 5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134676575
ethyl 2-(bromomethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134668756
ethyl 4-iodo-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134666796
ethyl 4-methoxy-6-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134670205
ethyl 5-iodo-3-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134663365
ethyl 2-(aminomethyl)-6-methyl-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 133085466
ethyl 6-fluoro-5-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 134680125
[3-methyl-6-nitro-5-(trifluoromethoxy)-2-pyridinyl]methanamine
CID 118802984

Frequently Asked Questions

What is the IUPAC name of ethyl 2-iodo-6-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate?
The IUPAC name of ethyl 2-iodo-6-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate (CID 134666793) is ethyl 2-iodo-6-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-iodo-6-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-iodo-6-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate is CCOC(=O)c1cc(OC(F)(F)F)c([N+](=O)[O-])nc1I.
What is the InChIKey of ethyl 2-iodo-6-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate?
The InChIKey is BISWMIFEVSLHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3IN2O5/c1-2-19-8(16)4-3-5(20-9(10,11)12)7(15(17)18)14-6(4)13/h3H,2H2,1H3.
What are the key properties of ethyl 2-iodo-6-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate?
ethyl 2-iodo-6-nitro-5-(trifluoromethoxy)pyridine-3-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 2-iodo-6-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 134666793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).