methyl 3-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylate

C9H7ClF3NO4 — CID 134662273

IUPACmethyl 3-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylate
SMILESCOC(=O)c1[nH]cc(OC(F)(F)F)c(=O)c1CCl
InChIInChI=1S/C9H7ClF3NO4/c1-17-8(16)6-4(2-10)7(15)5(3-14-6)18-9(11,12)13/h3H,2H2,1H3,(H,14,15)
InChIKeyQIWWVBQJJDDPES-UHFFFAOYSA-N
MW285.61 g/mol
LogP1.80
Rot. Bonds3

About methyl 3-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylate

methyl 3-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylate (PubChem CID 134662273) has the molecular formula C9H7ClF3NO4 and a molecular weight of 285.61 g/mol. Its IUPAC name is methyl 3-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylate
PubChem CID134662273
Molecular FormulaC9H7ClF3NO4
Molecular Weight285.61 g/mol
Exact Mass285.00
IUPAC Namemethyl 3-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylate
SMILESCOC(=O)c1[nH]cc(OC(F)(F)F)c(=O)c1CCl
InChIInChI=1S/C9H7ClF3NO4/c1-17-8(16)6-4(2-10)7(15)5(3-14-6)18-9(11,12)13/h3H,2H2,1H3,(H,14,15)
InChIKeyQIWWVBQJJDDPES-UHFFFAOYSA-N
XLogP1.80
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.61
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(chloromethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylate
CID 134667066
methyl 5-(chloromethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridine-3-carboxylate
CID 134677251
3-(chloromethyl)-2-nitro-5-(trifluoromethoxy)-1H-pyridin-4-one
CID 134662680
3-(bromomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid
CID 134666722
methyl 2-[3-(aminomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate
CID 134666451
methyl 5-(chloromethyl)-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carboxylate
CID 134660680
methyl 5-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 134682597
methyl 5-methoxy-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carboxylate
CID 134666527
3-(hydroxymethyl)-5-methoxy-2-(trifluoromethoxy)-1H-pyridin-4-one
CID 118816283
methyl 5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate
CID 130085306
2-amino-3-(aminomethyl)-5-(trifluoromethoxy)-1H-pyridin-4-one
CID 119023237
methyl 3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 134668204

Frequently Asked Questions

What is the IUPAC name of methyl 3-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylate?
The IUPAC name of methyl 3-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylate (CID 134662273) is methyl 3-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylate?
The canonical SMILES for methyl 3-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylate is COC(=O)c1[nH]cc(OC(F)(F)F)c(=O)c1CCl.
What is the InChIKey of methyl 3-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylate?
The InChIKey is QIWWVBQJJDDPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO4/c1-17-8(16)6-4(2-10)7(15)5(3-14-6)18-9(11,12)13/h3H,2H2,1H3,(H,14,15).
What are the key properties of methyl 3-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylate?
methyl 3-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylate has a molecular weight of 285.61 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylate is sourced from PubChem (CID 134662273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).