ethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate

C11H12ClF2NO3 — CID 133101823

IUPACethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate
SMILESCCOC(=O)Cc1[nH]cc(CCl)c(=O)c1C(F)F
InChIInChI=1S/C11H12ClF2NO3/c1-2-18-8(16)3-7-9(11(13)14)10(17)6(4-12)5-15-7/h5,11H,2-4H2,1H3,(H,15,17)
InChIKeyRSXSEARWTMTYNT-UHFFFAOYSA-N
MW279.67 g/mol
LogP2.16
Rot. Bonds5

About ethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate

ethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate (PubChem CID 133101823) has the molecular formula C11H12ClF2NO3 and a molecular weight of 279.67 g/mol. Its IUPAC name is ethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate
PubChem CID133101823
Molecular FormulaC11H12ClF2NO3
Molecular Weight279.67 g/mol
Exact Mass279.05
IUPAC Nameethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate
SMILESCCOC(=O)Cc1[nH]cc(CCl)c(=O)c1C(F)F
InChIInChI=1S/C11H12ClF2NO3/c1-2-18-8(16)3-7-9(11(13)14)10(17)6(4-12)5-15-7/h5,11H,2-4H2,1H3,(H,15,17)
InChIKeyRSXSEARWTMTYNT-UHFFFAOYSA-N
XLogP2.16
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.67
LogP ≤ 52.16
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 2-[5-amino-3-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate
CID 133093553
ethyl 2-[5-(difluoromethyl)-4-methyl-6-oxo-1H-pyridin-3-yl]acetate
CID 133103019
methyl 5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate
CID 130085306
ethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetate
CID 133101822
ethyl 2-[6-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetate
CID 134680292
methyl 2-[3-(difluoromethyl)-5-fluoro-4-oxo-1H-pyridin-2-yl]acetate
CID 133106071
ethyl 2-[3-cyano-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate
CID 134684068
methyl 2-[3-(difluoromethyl)-5-methoxy-4-oxo-1H-pyridin-2-yl]acetate
CID 133103145
ethyl 5-(aminomethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate
CID 133102494
ethyl 2-[4-(chloromethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate
CID 134633310
5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile
CID 130076689
ethyl 2-[3-(chloromethyl)-5-cyano-4-(difluoromethyl)phenyl]acetate
CID 134632963

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate?
The IUPAC name of ethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate (CID 133101823) is ethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate is CCOC(=O)Cc1[nH]cc(CCl)c(=O)c1C(F)F.
What is the InChIKey of ethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate?
The InChIKey is RSXSEARWTMTYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF2NO3/c1-2-18-8(16)3-7-9(11(13)14)10(17)6(4-12)5-15-7/h5,11H,2-4H2,1H3,(H,15,17).
What are the key properties of ethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate?
ethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate has a molecular weight of 279.67 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate is sourced from PubChem (CID 133101823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).