methyl 4-iodo-5-nitro-2-(trifluoromethoxy)pyridine-3-carboxylate

C8H4F3IN2O5 — CID 134664737

IUPACmethyl 4-iodo-5-nitro-2-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1c(OC(F)(F)F)ncc([N+](=O)[O-])c1I
InChIInChI=1S/C8H4F3IN2O5/c1-18-7(15)4-5(12)3(14(16)17)2-13-6(4)19-8(9,10)11/h2H,1H3
InChIKeyLFLVTXVYFVGWDP-UHFFFAOYSA-N
MW392.03 g/mol
LogP2.28
Rot. Bonds3

About methyl 4-iodo-5-nitro-2-(trifluoromethoxy)pyridine-3-carboxylate

methyl 4-iodo-5-nitro-2-(trifluoromethoxy)pyridine-3-carboxylate (PubChem CID 134664737) has the molecular formula C8H4F3IN2O5 and a molecular weight of 392.03 g/mol. Its IUPAC name is methyl 4-iodo-5-nitro-2-(trifluoromethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-iodo-5-nitro-2-(trifluoromethoxy)pyridine-3-carboxylate
PubChem CID134664737
Molecular FormulaC8H4F3IN2O5
Molecular Weight392.03 g/mol
Exact Mass391.91
IUPAC Namemethyl 4-iodo-5-nitro-2-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1c(OC(F)(F)F)ncc([N+](=O)[O-])c1I
InChIInChI=1S/C8H4F3IN2O5/c1-18-7(15)4-5(12)3(14(16)17)2-13-6(4)19-8(9,10)11/h2H,1H3
InChIKeyLFLVTXVYFVGWDP-UHFFFAOYSA-N
XLogP2.28
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.03
LogP ≤ 52.28
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

methyl 5-iodo-4-methyl-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134660201
methyl 3-hydroxy-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134667582
methyl 5-iodo-6-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134666780
methyl 5-(difluoromethyl)-4-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134677546
4-(chloromethyl)-3-methoxy-5-nitro-2-(trifluoromethoxy)pyridine
CID 134681996
methyl 4-(chloromethyl)-5-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134659635
methyl 4-(bromomethyl)-3-iodo-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134681050
methyl 4-amino-5-cyano-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 133097092
methyl 3-iodo-2-methyl-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 134666957
methyl 4-(difluoromethyl)-5-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134659266
4-iodo-2-methoxy-3-nitro-5-(trifluoromethoxy)pyridine
CID 134678852
[5-iodo-3-nitro-2-(trifluoromethoxy)-4-pyridinyl]methanol
CID 134676231

Frequently Asked Questions

What is the IUPAC name of methyl 4-iodo-5-nitro-2-(trifluoromethoxy)pyridine-3-carboxylate?
The IUPAC name of methyl 4-iodo-5-nitro-2-(trifluoromethoxy)pyridine-3-carboxylate (CID 134664737) is methyl 4-iodo-5-nitro-2-(trifluoromethoxy)pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-iodo-5-nitro-2-(trifluoromethoxy)pyridine-3-carboxylate?
The canonical SMILES for methyl 4-iodo-5-nitro-2-(trifluoromethoxy)pyridine-3-carboxylate is COC(=O)c1c(OC(F)(F)F)ncc([N+](=O)[O-])c1I.
What is the InChIKey of methyl 4-iodo-5-nitro-2-(trifluoromethoxy)pyridine-3-carboxylate?
The InChIKey is LFLVTXVYFVGWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3IN2O5/c1-18-7(15)4-5(12)3(14(16)17)2-13-6(4)19-8(9,10)11/h2H,1H3.
What are the key properties of methyl 4-iodo-5-nitro-2-(trifluoromethoxy)pyridine-3-carboxylate?
methyl 4-iodo-5-nitro-2-(trifluoromethoxy)pyridine-3-carboxylate has a molecular weight of 392.03 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-iodo-5-nitro-2-(trifluoromethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 134664737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).