methyl 4-(chloromethyl)-6-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate

C9H8ClF2NO3 — CID 130085314

IUPACmethyl 4-(chloromethyl)-6-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c(CCl)cc(C(F)F)[nH]c1=O
InChIInChI=1S/C9H8ClF2NO3/c1-16-9(15)6-4(3-10)2-5(7(11)12)13-8(6)14/h2,7H,3H2,1H3,(H,13,14)
InChIKeyUIKDUJHPXJLQBR-UHFFFAOYSA-N
MW251.62 g/mol
LogP1.84
Rot. Bonds3

About methyl 4-(chloromethyl)-6-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate

methyl 4-(chloromethyl)-6-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 130085314) has the molecular formula C9H8ClF2NO3 and a molecular weight of 251.62 g/mol. Its IUPAC name is methyl 4-(chloromethyl)-6-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(chloromethyl)-6-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate
PubChem CID130085314
Molecular FormulaC9H8ClF2NO3
Molecular Weight251.62 g/mol
Exact Mass251.02
IUPAC Namemethyl 4-(chloromethyl)-6-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c(CCl)cc(C(F)F)[nH]c1=O
InChIInChI=1S/C9H8ClF2NO3/c1-16-9(15)6-4(3-10)2-5(7(11)12)13-8(6)14/h2,7H,3H2,1H3,(H,13,14)
InChIKeyUIKDUJHPXJLQBR-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

4-(chloromethyl)-6-(difluoromethyl)-3-methyl-1H-pyridin-2-one
CID 130083768
methyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetate
CID 133102630
methyl 6-(difluoromethyl)-3-methoxy-2-oxo-1H-pyridine-4-carboxylate
CID 133103363
methyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate
CID 133106315
methyl 4-(chloromethyl)-6-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carboxylate
CID 134666654
methyl 2-[3-cyano-6-(difluoromethyl)-2-oxo-1H-pyridin-4-yl]acetate
CID 134686450
methyl 3-cyano-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate
CID 130076967
3-(chloromethyl)-6-(difluoromethyl)-4-methyl-1H-pyridin-2-one
CID 130083780
methyl 2-[6-(difluoromethyl)-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]acetate
CID 133102419
methyl 2-[6-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetate
CID 133093219
4-amino-6-(difluoromethyl)-2-oxo-1H-pyridine-3-carbonyl chloride
CID 118829139
methyl 2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
CID 130085281

Frequently Asked Questions

What is the IUPAC name of methyl 4-(chloromethyl)-6-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 4-(chloromethyl)-6-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate (CID 130085314) is methyl 4-(chloromethyl)-6-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(chloromethyl)-6-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 4-(chloromethyl)-6-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate is COC(=O)c1c(CCl)cc(C(F)F)[nH]c1=O.
What is the InChIKey of methyl 4-(chloromethyl)-6-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is UIKDUJHPXJLQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF2NO3/c1-16-9(15)6-4(3-10)2-5(7(11)12)13-8(6)14/h2,7H,3H2,1H3,(H,13,14).
What are the key properties of methyl 4-(chloromethyl)-6-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate?
methyl 4-(chloromethyl)-6-(difluoromethyl)-2-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 4-(chloromethyl)-6-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 130085314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).