6-(4-chlorophenyl)-3-cyano-2-oxo-1H-pyridine-4-carboxylic acid ethyl ester

C15H11ClN2O3 — CID 2726279

IUPACethyl 6-(4-chlorophenyl)-3-cyano-2-oxo-1H-pyridine-4-carboxylate
SMILESCCOC(=O)C1=C(C(=O)NC(=C1)C2=CC=C(C=C2)Cl)C#N
InChIInChI=1S/C15H11ClN2O3/c1-2-21-15(20)11-7-13(18-14(19)12(11)8-17)9-3-5-10(16)6-4-9/h3-7H,2H2,1H3,(H,18,19)
InChIKeyKLJHTDMISIQUDF-UHFFFAOYSA-N
MW302.71 g/mol
LogP2.30
Rot. Bonds4

About 6-(4-chlorophenyl)-3-cyano-2-oxo-1H-pyridine-4-carboxylic acid ethyl ester

6-(4-chlorophenyl)-3-cyano-2-oxo-1H-pyridine-4-carboxylic acid ethyl ester (PubChem CID 2726279) has the molecular formula C15H11ClN2O3 and a molecular weight of 302.71 g/mol. Its IUPAC name is ethyl 6-(4-chlorophenyl)-3-cyano-2-oxo-1H-pyridine-4-carboxylate.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-cyano-2-oxo-1H-pyridine-4-carboxylic acid ethyl ester
PubChem CID2726279
Molecular FormulaC15H11ClN2O3
Molecular Weight302.71 g/mol
Exact Mass302.05
IUPAC Nameethyl 6-(4-chlorophenyl)-3-cyano-2-oxo-1H-pyridine-4-carboxylate
SMILESCCOC(=O)C1=C(C(=O)NC(=C1)C2=CC=C(C=C2)Cl)C#N
InChIInChI=1S/C15H11ClN2O3/c1-2-21-15(20)11-7-13(18-14(19)12(11)8-17)9-3-5-10(16)6-4-9/h3-7H,2H2,1H3,(H,18,19)
InChIKeyKLJHTDMISIQUDF-UHFFFAOYSA-N
XLogP2.30
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity563

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-(2-chlorophenyl)-3,3-dimethyl-6-oxo-3,4,6,7-tetrahydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
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2-ethoxyethyl (Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-4-methylpent-2-enoate
CID 76318679
6-(4-Chlorophenyl)-4-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile
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Ethyl 3-cyano-2-oxo-6-phenyl-1,2-dihydropyridine-4-carboxylate
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ethyl 5-[(4-chlorophenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
CID 70684582
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CID 100999922
(Z)-Ethyl 3-(4-chlorophenyl)-2-cyano-3-(2,6-difluorobenzamido)acrylate
CID 74766068
Ethyl 3-(4-chlorophenyl)-2-cyano-3-[(2,6-difluorobenzoyl)amino]prop-2-enoate
CID 91219126
Ethyl 3-[(4-chlorobenzoyl)amino]-2-cyano-3-(4-fluorophenyl)prop-2-enoate
CID 91331196
(Z)-Ethyl 3-(4-chlorobenzamido)-2-cyano-3-(4-fluorophenyl)acrylate
CID 139075879
methyl (Z)-3-acetamido-3-(4-chlorophenyl)prop-2-enoate
CID 11402552

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-cyano-2-oxo-1H-pyridine-4-carboxylic acid ethyl ester?
The IUPAC name of 6-(4-chlorophenyl)-3-cyano-2-oxo-1H-pyridine-4-carboxylic acid ethyl ester (CID 2726279) is ethyl 6-(4-chlorophenyl)-3-cyano-2-oxo-1H-pyridine-4-carboxylate.
What is the SMILES notation for 6-(4-chlorophenyl)-3-cyano-2-oxo-1H-pyridine-4-carboxylic acid ethyl ester?
The canonical SMILES for 6-(4-chlorophenyl)-3-cyano-2-oxo-1H-pyridine-4-carboxylic acid ethyl ester is CCOC(=O)C1=C(C(=O)NC(=C1)C2=CC=C(C=C2)Cl)C#N.
What is the InChIKey of 6-(4-chlorophenyl)-3-cyano-2-oxo-1H-pyridine-4-carboxylic acid ethyl ester?
The InChIKey is KLJHTDMISIQUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O3/c1-2-21-15(20)11-7-13(18-14(19)12(11)8-17)9-3-5-10(16)6-4-9/h3-7H,2H2,1H3,(H,18,19).
What are the key properties of 6-(4-chlorophenyl)-3-cyano-2-oxo-1H-pyridine-4-carboxylic acid ethyl ester?
6-(4-chlorophenyl)-3-cyano-2-oxo-1H-pyridine-4-carboxylic acid ethyl ester has a molecular weight of 302.71 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-cyano-2-oxo-1H-pyridine-4-carboxylic acid ethyl ester is sourced from PubChem (CID 2726279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).