ethyl 6-chloro-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate

C9H8ClF2NO3 — CID 134667746

IUPACethyl 6-chloro-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(Cl)c(C(F)F)c1=O
InChIInChI=1S/C9H8ClF2NO3/c1-2-16-9(15)4-3-13-7(10)5(6(4)14)8(11)12/h3,8H,2H2,1H3,(H,13,14)
InChIKeyDYFHUQCIYAZQKF-UHFFFAOYSA-N
MW251.62 g/mol
LogP2.14
Rot. Bonds3

About ethyl 6-chloro-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate

ethyl 6-chloro-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate (PubChem CID 134667746) has the molecular formula C9H8ClF2NO3 and a molecular weight of 251.62 g/mol. Its IUPAC name is ethyl 6-chloro-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
PubChem CID134667746
Molecular FormulaC9H8ClF2NO3
Molecular Weight251.62 g/mol
Exact Mass251.02
IUPAC Nameethyl 6-chloro-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(Cl)c(C(F)F)c1=O
InChIInChI=1S/C9H8ClF2NO3/c1-2-16-9(15)4-3-13-7(10)5(6(4)14)8(11)12/h3,8H,2H2,1H3,(H,13,14)
InChIKeyDYFHUQCIYAZQKF-UHFFFAOYSA-N
XLogP2.14
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 ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-(difluoromethyl)-5-fluoro-4-oxo-1H-pyridine-3-carboxylate
CID 133106172
ethyl 5-(aminomethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate
CID 133102494
ethyl 5-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate
CID 14519549
ethyl 3-(difluoromethyl)-6-methyl-2-oxo-1H-pyridine-4-carboxylate
CID 133103413
ethyl 2-chloro-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 54316935
ethyl 8-bromo-5-chloro-6-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 104725011
ethyl 5-amino-4-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate
CID 133093393
ethyl 4-chloro-5-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 134669516
ethyl 2-chloro-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate
CID 13217735
ethyl 6-(aminomethyl)-4-chloro-5-(difluoromethyl)pyridine-3-carboxylate
CID 134671019
ethyl 5-methyl-4-oxo-1H-pyridine-3-carboxylate
CID 824655
ethyl 7-chloro-6-methylsulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 12733849

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate (CID 134667746) is ethyl 6-chloro-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c[nH]c(Cl)c(C(F)F)c1=O.
What is the InChIKey of ethyl 6-chloro-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate?
The InChIKey is DYFHUQCIYAZQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF2NO3/c1-2-16-9(15)4-3-13-7(10)5(6(4)14)8(11)12/h3,8H,2H2,1H3,(H,13,14).
What are the key properties of ethyl 6-chloro-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate?
ethyl 6-chloro-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate has a molecular weight of 251.62 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 134667746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).