ethyl 2-cyano-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate

C10H8F2N2O3 — CID 134662550

IUPACethyl 2-cyano-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C#N)[nH]cc(C(F)F)c1=O
InChIInChI=1S/C10H8F2N2O3/c1-2-17-10(16)7-6(3-13)14-4-5(8(7)15)9(11)12/h4,9H,2H2,1H3,(H,14,15)
InChIKeyKTRJQUWTERUJMG-UHFFFAOYSA-N
MW242.18 g/mol
LogP1.36
Rot. Bonds3

About ethyl 2-cyano-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate

ethyl 2-cyano-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate (PubChem CID 134662550) has the molecular formula C10H8F2N2O3 and a molecular weight of 242.18 g/mol. Its IUPAC name is ethyl 2-cyano-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-cyano-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
PubChem CID134662550
Molecular FormulaC10H8F2N2O3
Molecular Weight242.18 g/mol
Exact Mass242.05
IUPAC Nameethyl 2-cyano-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C#N)[nH]cc(C(F)F)c1=O
InChIInChI=1S/C10H8F2N2O3/c1-2-17-10(16)7-6(3-13)14-4-5(8(7)15)9(11)12/h4,9H,2H2,1H3,(H,14,15)
InChIKeyKTRJQUWTERUJMG-UHFFFAOYSA-N
XLogP1.36
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.18
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-(difluoromethyl)-2-methyl-4-oxo-1H-pyridine-3-carboxylate
CID 133103325
ethyl 2-cyano-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate
CID 134673857
ethyl 2-[3-cyano-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate
CID 134684068
ethyl 5-(difluoromethyl)-3-methoxy-2-oxo-1H-pyridine-4-carboxylate
CID 133103174
ethyl 5-(difluoromethyl)-3-iodo-2-oxo-1H-pyridine-4-carboxylate
CID 133103615
ethyl 5-(difluoromethyl)-4-nitro-2-oxo-1H-pyridine-3-carboxylate
CID 133102808
5-(difluoromethyl)-3-formyl-4-oxo-1H-pyridine-2-carbonitrile
CID 119023722
ethyl 2-(chloromethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate
CID 133107022
ethyl 6-cyano-3-(difluoromethyl)-2-(hydroxymethyl)benzoate
CID 134645280
ethyl 3-bromo-2-cyano-5-(difluoromethyl)pyridine-4-carboxylate
CID 134677907
ethyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate
CID 133106060
ethyl 4-(bromomethyl)-2-cyano-6-(difluoromethyl)benzoate
CID 134650659

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 2-cyano-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate (CID 134662550) is ethyl 2-cyano-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-cyano-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-cyano-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c(C#N)[nH]cc(C(F)F)c1=O.
What is the InChIKey of ethyl 2-cyano-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate?
The InChIKey is KTRJQUWTERUJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2O3/c1-2-17-10(16)7-6(3-13)14-4-5(8(7)15)9(11)12/h4,9H,2H2,1H3,(H,14,15).
What are the key properties of ethyl 2-cyano-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate?
ethyl 2-cyano-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate has a molecular weight of 242.18 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 134662550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).