ethyl 6-(4-chlorophenyl)-5-cyano-2-methylpyridine-3-carboxylate

C16H13ClN2O2 — CID 123633376

IUPACethyl 6-(4-chlorophenyl)-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(-c2ccc(Cl)cc2)nc1C
InChIInChI=1S/C16H13ClN2O2/c1-3-21-16(20)14-8-12(9-18)15(19-10(14)2)11-4-6-13(17)7-5-11/h4-8H,3H2,1-2H3
InChIKeyKRBDOQHHEUDVKW-UHFFFAOYSA-N
MW300.75 g/mol
LogP3.76
Rot. Bonds3

About ethyl 6-(4-chlorophenyl)-5-cyano-2-methylpyridine-3-carboxylate

ethyl 6-(4-chlorophenyl)-5-cyano-2-methylpyridine-3-carboxylate (PubChem CID 123633376) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is ethyl 6-(4-chlorophenyl)-5-cyano-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-chlorophenyl)-5-cyano-2-methylpyridine-3-carboxylate
PubChem CID123633376
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Nameethyl 6-(4-chlorophenyl)-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(-c2ccc(Cl)cc2)nc1C
InChIInChI=1S/C16H13ClN2O2/c1-3-21-16(20)14-8-12(9-18)15(19-10(14)2)11-4-6-13(17)7-5-11/h4-8H,3H2,1-2H3
InChIKeyKRBDOQHHEUDVKW-UHFFFAOYSA-N
XLogP3.76
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-chloro-5-cyano-4-fluorobenzoate
CID 134650896
ethyl 5-cyano-6-(cyanomethylsulfanyl)-2-methylpyridine-3-carboxylate
CID 2385885
diethyl 2-(4-chlorophenyl)-4,6-dimethylpyridine-3,5-dicarboxylate
CID 122366670
ethyl 4-[3,6-dichloro-5-(4-chlorophenyl)pyrazin-2-yl]benzoate
CID 131866480
ethyl 5-cyano-6-(dimethylamino)-2-phenylpyridine-3-carboxylate
CID 1489423
ethyl 6-[2-[[4-(4-chlorophenyl)-3-(methoxymethyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]sulfanyl-5-cyano-2-methylpyridine-3-carboxylate
CID 46093831
ethyl 2-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 17079437
ethyl 6-chloro-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate
CID 86618293
ethyl 6-(3-aminoazetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylate
CID 68913702
ethyl 2,3-dichloro-4-cyanobenzoate
CID 134651473
ethyl 2-bromo-5-cyano-4-fluorobenzoate
CID 121227696
ethyl 5-cyano-2-methyl-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 2786761

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-chlorophenyl)-5-cyano-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-(4-chlorophenyl)-5-cyano-2-methylpyridine-3-carboxylate (CID 123633376) is ethyl 6-(4-chlorophenyl)-5-cyano-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(4-chlorophenyl)-5-cyano-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(4-chlorophenyl)-5-cyano-2-methylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(-c2ccc(Cl)cc2)nc1C.
What is the InChIKey of ethyl 6-(4-chlorophenyl)-5-cyano-2-methylpyridine-3-carboxylate?
The InChIKey is KRBDOQHHEUDVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c1-3-21-16(20)14-8-12(9-18)15(19-10(14)2)11-4-6-13(17)7-5-11/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 6-(4-chlorophenyl)-5-cyano-2-methylpyridine-3-carboxylate?
ethyl 6-(4-chlorophenyl)-5-cyano-2-methylpyridine-3-carboxylate has a molecular weight of 300.75 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-chlorophenyl)-5-cyano-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 123633376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).