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

C9H8ClF2NO3 — CID 130085306

IUPACmethyl 5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate
SMILESCOC(=O)c1[nH]cc(CCl)c(=O)c1C(F)F
InChIInChI=1S/C9H8ClF2NO3/c1-16-9(15)6-5(8(11)12)7(14)4(2-10)3-13-6/h3,8H,2H2,1H3,(H,13,14)
InChIKeyVMJAXZCRPALVFA-UHFFFAOYSA-N
MW251.62 g/mol
LogP1.84
Rot. Bonds3

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

methyl 5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate (PubChem CID 130085306) has the molecular formula C9H8ClF2NO3 and a molecular weight of 251.62 g/mol. Its IUPAC name is methyl 5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate
PubChem CID130085306
Molecular FormulaC9H8ClF2NO3
Molecular Weight251.62 g/mol
Exact Mass251.02
IUPAC Namemethyl 5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate
SMILESCOC(=O)c1[nH]cc(CCl)c(=O)c1C(F)F
InChIInChI=1S/C9H8ClF2NO3/c1-16-9(15)6-5(8(11)12)7(14)4(2-10)3-13-6/h3,8H,2H2,1H3,(H,13,14)
InChIKeyVMJAXZCRPALVFA-UHFFFAOYSA-N
XLogP1.84
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.62
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(aminomethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate
CID 133102494
ethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate
CID 133101823
methyl 5-(chloromethyl)-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carboxylate
CID 134660680
methyl 3-(bromomethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate
CID 130084968
5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile
CID 130076689
methyl 2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
CID 130085281
methyl 3-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylate
CID 134662273
methyl 2-[6-cyano-5-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetate
CID 134675730
methyl 4-(chloromethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134665177
methyl 4-(chloromethyl)-3-(difluoromethyl)-6-methylpyridine-2-carboxylate
CID 130090590
methyl 4-(chloromethyl)-6-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate
CID 130085314
methyl 5-(chloromethyl)-3-(difluoromethyl)-4-iodopyridine-2-carboxylate
CID 130087626

Frequently Asked Questions

What is the IUPAC name of methyl 5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate?
The IUPAC name of methyl 5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate (CID 130085306) is methyl 5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate?
The canonical SMILES for methyl 5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate is COC(=O)c1[nH]cc(CCl)c(=O)c1C(F)F.
What is the InChIKey of methyl 5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate?
The InChIKey is VMJAXZCRPALVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF2NO3/c1-16-9(15)6-5(8(11)12)7(14)4(2-10)3-13-6/h3,8H,2H2,1H3,(H,13,14).
What are the key properties of methyl 5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate?
methyl 5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate has a molecular weight of 251.62 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate is sourced from PubChem (CID 130085306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).