(2-cyano-4-fluorophenyl)methyl 6-methyl-2-oxo-1H-pyridine-3-carboxylate

C15H11FN2O3 — CID 138996189

IUPAC(2-cyano-4-fluorophenyl)methyl 6-methyl-2-oxo-1H-pyridine-3-carboxylate
SMILESCc1ccc(C(=O)OCc2ccc(F)cc2C#N)c(=O)[nH]1
InChIInChI=1S/C15H11FN2O3/c1-9-2-5-13(14(19)18-9)15(20)21-8-10-3-4-12(16)6-11(10)7-17/h2-6H,8H2,1H3,(H,18,19)
InChIKeyQKJYIQRITHECOX-UHFFFAOYSA-N
MW286.26 g/mol
LogP2.05
Rot. Bonds3

About (2-cyano-4-fluorophenyl)methyl 6-methyl-2-oxo-1H-pyridine-3-carboxylate

(2-cyano-4-fluorophenyl)methyl 6-methyl-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 138996189) has the molecular formula C15H11FN2O3 and a molecular weight of 286.26 g/mol. Its IUPAC name is (2-cyano-4-fluorophenyl)methyl 6-methyl-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name(2-cyano-4-fluorophenyl)methyl 6-methyl-2-oxo-1H-pyridine-3-carboxylate
PubChem CID138996189
Molecular FormulaC15H11FN2O3
Molecular Weight286.26 g/mol
Exact Mass286.08
IUPAC Name(2-cyano-4-fluorophenyl)methyl 6-methyl-2-oxo-1H-pyridine-3-carboxylate
SMILESCc1ccc(C(=O)OCc2ccc(F)cc2C#N)c(=O)[nH]1
InChIInChI=1S/C15H11FN2O3/c1-9-2-5-13(14(19)18-9)15(20)21-8-10-3-4-12(16)6-11(10)7-17/h2-6H,8H2,1H3,(H,18,19)
InChIKeyQKJYIQRITHECOX-UHFFFAOYSA-N
XLogP2.05
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Benzyl 5-cyano-2-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate
CID 9993158
5-ethyl-3-[(2-fluorophenyl)methoxymethyl]-6-methyl-1H-pyridin-2-one
CID 493538
5-ethyl-3-[(3-fluorophenyl)methoxymethyl]-6-methyl-1H-pyridin-2-one
CID 493539
5-ethyl-3-[(4-fluorophenyl)methoxymethyl]-6-methyl-1H-pyridin-2-one
CID 493540
[4-(trifluoromethyl)phenyl]methyl 5-cyano-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 13537709
(4-fluorophenyl)methyl 6-[(4-fluorophenyl)methyl]-2-oxo-1H-pyridine-3-carboxylate
CID 68836003
5-fluoro-2-[(2-methyl-6-oxo-1H-pyridin-4-yl)oxymethyl]benzonitrile
CID 141203375
(2-fluorophenyl)methyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 8784042
(3-fluorophenyl)methyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 8784250
(2,3-difluorophenyl)methyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 9380241
2-(4-fluorophenyl)ethyl 6-methyl-2-oxo-1H-pyridine-3-carboxylate
CID 72018274
2-(4-fluorophenyl)ethyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate
CID 75401603

Frequently Asked Questions

What is the IUPAC name of (2-cyano-4-fluorophenyl)methyl 6-methyl-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of (2-cyano-4-fluorophenyl)methyl 6-methyl-2-oxo-1H-pyridine-3-carboxylate (CID 138996189) is (2-cyano-4-fluorophenyl)methyl 6-methyl-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for (2-cyano-4-fluorophenyl)methyl 6-methyl-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for (2-cyano-4-fluorophenyl)methyl 6-methyl-2-oxo-1H-pyridine-3-carboxylate is Cc1ccc(C(=O)OCc2ccc(F)cc2C#N)c(=O)[nH]1.
What is the InChIKey of (2-cyano-4-fluorophenyl)methyl 6-methyl-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is QKJYIQRITHECOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O3/c1-9-2-5-13(14(19)18-9)15(20)21-8-10-3-4-12(16)6-11(10)7-17/h2-6H,8H2,1H3,(H,18,19).
What are the key properties of (2-cyano-4-fluorophenyl)methyl 6-methyl-2-oxo-1H-pyridine-3-carboxylate?
(2-cyano-4-fluorophenyl)methyl 6-methyl-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 286.26 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-4-fluorophenyl)methyl 6-methyl-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 138996189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).