ethyl 4-iodo-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate

C9H6F3IN2O5 — CID 134666796

IUPACethyl 4-iodo-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(I)c([N+](=O)[O-])c(OC(F)(F)F)n1
InChIInChI=1S/C9H6F3IN2O5/c1-2-19-8(16)5-3-4(13)6(15(17)18)7(14-5)20-9(10,11)12/h3H,2H2,1H3
InChIKeyBQYCFEVQRJLKMV-UHFFFAOYSA-N
MW406.05 g/mol
LogP2.67
Rot. Bonds4

About ethyl 4-iodo-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate

ethyl 4-iodo-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate (PubChem CID 134666796) has the molecular formula C9H6F3IN2O5 and a molecular weight of 406.05 g/mol. Its IUPAC name is ethyl 4-iodo-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-iodo-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
PubChem CID134666796
Molecular FormulaC9H6F3IN2O5
Molecular Weight406.05 g/mol
Exact Mass405.93
IUPAC Nameethyl 4-iodo-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(I)c([N+](=O)[O-])c(OC(F)(F)F)n1
InChIInChI=1S/C9H6F3IN2O5/c1-2-19-8(16)5-3-4(13)6(15(17)18)7(14-5)20-9(10,11)12/h3H,2H2,1H3
InChIKeyBQYCFEVQRJLKMV-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-methyl-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134669478
ethyl 5-iodo-3-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134663365
[4-iodo-5-nitro-6-(trifluoromethoxy)-2-pyridinyl]methanamine
CID 134667507
ethyl 2-[6-methyl-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134672629
ethyl 2-[4-iodo-3-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134678356
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-amino-5-(aminomethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 133086018
ethyl 2-iodo-6-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134666793
ethyl 5-amino-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 171028937
ethyl 4-nitro-6-(trifluoromethyl)pyridine-2-carboxylate
CID 133096774
ethyl 4-(aminomethyl)-5-methoxy-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134660433

Frequently Asked Questions

What is the IUPAC name of ethyl 4-iodo-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate?
The IUPAC name of ethyl 4-iodo-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate (CID 134666796) is ethyl 4-iodo-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-iodo-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-iodo-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate is CCOC(=O)c1cc(I)c([N+](=O)[O-])c(OC(F)(F)F)n1.
What is the InChIKey of ethyl 4-iodo-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate?
The InChIKey is BQYCFEVQRJLKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3IN2O5/c1-2-19-8(16)5-3-4(13)6(15(17)18)7(14-5)20-9(10,11)12/h3H,2H2,1H3.
What are the key properties of ethyl 4-iodo-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate?
ethyl 4-iodo-5-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 4-iodo-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate is sourced from PubChem (CID 134666796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).