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

C9H8ClF2NO3 — CID 130085281

IUPACmethyl 2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c(CCl)[nH]cc(C(F)F)c1=O
InChIInChI=1S/C9H8ClF2NO3/c1-16-9(15)6-5(2-10)13-3-4(7(6)14)8(11)12/h3,8H,2H2,1H3,(H,13,14)
InChIKeyOUJUEXPTJUKZQQ-UHFFFAOYSA-N
MW251.62 g/mol
LogP1.84
Rot. Bonds3

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

methyl 2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate (PubChem CID 130085281) has the molecular formula C9H8ClF2NO3 and a molecular weight of 251.62 g/mol. Its IUPAC name is methyl 2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
PubChem CID130085281
Molecular FormulaC9H8ClF2NO3
Molecular Weight251.62 g/mol
Exact Mass251.02
IUPAC Namemethyl 2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c(CCl)[nH]cc(C(F)F)c1=O
InChIInChI=1S/C9H8ClF2NO3/c1-16-9(15)6-5(2-10)13-3-4(7(6)14)8(11)12/h3,8H,2H2,1H3,(H,13,14)
InChIKeyOUJUEXPTJUKZQQ-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

2-(chloromethyl)-5-(difluoromethyl)-3-fluoro-1H-pyridin-4-one
CID 130079469
3-amino-2-(chloromethyl)-5-(difluoromethyl)-1H-pyridin-4-one
CID 130104725
methyl 5-(difluoromethyl)-3-hydroxy-2-oxo-1H-pyridine-4-carboxylate
CID 130100268
methyl 3-(aminomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate
CID 133103037
methyl 2-[5-(difluoromethyl)-4-oxo-3-(trifluoromethyl)-1H-pyridin-2-yl]acetate
CID 133102426
methyl 3-(bromomethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate
CID 130084968
3-(chloromethyl)-5-(difluoromethyl)-2-(hydroxymethyl)-1H-pyridin-4-one
CID 130085159
ethyl 5-(difluoromethyl)-2-methyl-4-oxo-1H-pyridine-3-carboxylate
CID 133103325
2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbonitrile
CID 118809846
methyl 2-(chloromethyl)-4-(difluoromethyl)pyridine-3-carboxylate
CID 134683469
5-(difluoromethyl)-2-methyl-4-oxo-1H-pyridine-3-carbonyl chloride
CID 130084068
methyl 5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate
CID 130085306

Frequently Asked Questions

What is the IUPAC name of methyl 2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate (CID 130085281) is methyl 2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate is COC(=O)c1c(CCl)[nH]cc(C(F)F)c1=O.
What is the InChIKey of methyl 2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate?
The InChIKey is OUJUEXPTJUKZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF2NO3/c1-16-9(15)6-5(2-10)13-3-4(7(6)14)8(11)12/h3,8H,2H2,1H3,(H,13,14).
What are the key properties of methyl 2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate?
methyl 2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-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 2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 130085281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).