methyl 2-[5-iodo-4-oxo-6-(trifluoromethoxy)-1H-pyridin-3-yl]acetate

C9H7F3INO4 — CID 134659695

IUPACmethyl 2-[5-iodo-4-oxo-6-(trifluoromethoxy)-1H-pyridin-3-yl]acetate
SMILESCOC(=O)Cc1c[nH]c(OC(F)(F)F)c(I)c1=O
InChIInChI=1S/C9H7F3INO4/c1-17-5(15)2-4-3-14-8(6(13)7(4)16)18-9(10,11)12/h3H,2H2,1H3,(H,14,16)
InChIKeyRHLYSPQYTWKVBA-UHFFFAOYSA-N
MW377.06 g/mol
LogP1.59
Rot. Bonds3

About methyl 2-[5-iodo-4-oxo-6-(trifluoromethoxy)-1H-pyridin-3-yl]acetate

methyl 2-[5-iodo-4-oxo-6-(trifluoromethoxy)-1H-pyridin-3-yl]acetate (PubChem CID 134659695) has the molecular formula C9H7F3INO4 and a molecular weight of 377.06 g/mol. Its IUPAC name is methyl 2-[5-iodo-4-oxo-6-(trifluoromethoxy)-1H-pyridin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-iodo-4-oxo-6-(trifluoromethoxy)-1H-pyridin-3-yl]acetate
PubChem CID134659695
Molecular FormulaC9H7F3INO4
Molecular Weight377.06 g/mol
Exact Mass376.94
IUPAC Namemethyl 2-[5-iodo-4-oxo-6-(trifluoromethoxy)-1H-pyridin-3-yl]acetate
SMILESCOC(=O)Cc1c[nH]c(OC(F)(F)F)c(I)c1=O
InChIInChI=1S/C9H7F3INO4/c1-17-5(15)2-4-3-14-8(6(13)7(4)16)18-9(10,11)12/h3H,2H2,1H3,(H,14,16)
InChIKeyRHLYSPQYTWKVBA-UHFFFAOYSA-N
XLogP1.59
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.06
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-(chloromethyl)-3-iodo-2-(trifluoromethoxy)-1H-pyridin-4-one
CID 130111278
methyl 5-(chloromethyl)-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carboxylate
CID 134660680
methyl 2-[3-(aminomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate
CID 134666451
methyl 2-[5-(fluoromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetate
CID 134663170
methyl 2-[2-methoxy-6-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetate
CID 134677693
3-(hydroxymethyl)-5-methoxy-2-(trifluoromethoxy)-1H-pyridin-4-one
CID 118816283
methyl 2-[6-methoxy-4-oxo-2-(trifluoromethoxy)-1H-pyridin-3-yl]acetate
CID 134665198
methyl 5-methoxy-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carboxylate
CID 134666527
methyl 2-[5-(fluoromethyl)-4-oxo-6-(trifluoromethoxy)-1H-pyridin-2-yl]acetate
CID 134660865
methyl 2-[2-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetate
CID 134669964
methyl 2-[2-iodo-4-(trifluoromethoxy)phenyl]acetate
CID 170998361
methyl 2-[4-iodo-6-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134660761

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-iodo-4-oxo-6-(trifluoromethoxy)-1H-pyridin-3-yl]acetate?
The IUPAC name of methyl 2-[5-iodo-4-oxo-6-(trifluoromethoxy)-1H-pyridin-3-yl]acetate (CID 134659695) is methyl 2-[5-iodo-4-oxo-6-(trifluoromethoxy)-1H-pyridin-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-iodo-4-oxo-6-(trifluoromethoxy)-1H-pyridin-3-yl]acetate?
The canonical SMILES for methyl 2-[5-iodo-4-oxo-6-(trifluoromethoxy)-1H-pyridin-3-yl]acetate is COC(=O)Cc1c[nH]c(OC(F)(F)F)c(I)c1=O.
What is the InChIKey of methyl 2-[5-iodo-4-oxo-6-(trifluoromethoxy)-1H-pyridin-3-yl]acetate?
The InChIKey is RHLYSPQYTWKVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3INO4/c1-17-5(15)2-4-3-14-8(6(13)7(4)16)18-9(10,11)12/h3H,2H2,1H3,(H,14,16).
What are the key properties of methyl 2-[5-iodo-4-oxo-6-(trifluoromethoxy)-1H-pyridin-3-yl]acetate?
methyl 2-[5-iodo-4-oxo-6-(trifluoromethoxy)-1H-pyridin-3-yl]acetate has a molecular weight of 377.06 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-iodo-4-oxo-6-(trifluoromethoxy)-1H-pyridin-3-yl]acetate is sourced from PubChem (CID 134659695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).