3,5-dichloropyridine-2-carbonitrile;ethyl 4-[2-(5-chloro-6-cyano-3-pyridinyl)ethynyl]-3-methylbenzoate

C24H15Cl3N4O2 — CID 159984350

IUPAC3,5-dichloropyridine-2-carbonitrile;ethyl 4-[2-(5-chloro-6-cyano-3-pyridinyl)ethynyl]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(C#Cc2cnc(C#N)c(Cl)c2)c(C)c1.N#Cc1ncc(Cl)cc1Cl
InChIInChI=1S/C18H13ClN2O2.C6H2Cl2N2/c1-3-23-18(22)15-7-6-14(12(2)8-15)5-4-13-9-16(19)17(10-20)21-11-13;7-4-1-5(8)6(2-9)10-3-4/h6-9,11H,3H2,1-2H3;1,3H
InChIKeyOGDIMBQOOMHPON-UHFFFAOYSA-N
MW497.77 g/mol
LogP5.75
Rot. Bonds2

About 3,5-dichloropyridine-2-carbonitrile;ethyl 4-[2-(5-chloro-6-cyano-3-pyridinyl)ethynyl]-3-methylbenzoate

3,5-dichloropyridine-2-carbonitrile;ethyl 4-[2-(5-chloro-6-cyano-3-pyridinyl)ethynyl]-3-methylbenzoate (PubChem CID 159984350) has the molecular formula C24H15Cl3N4O2 and a molecular weight of 497.77 g/mol. Its IUPAC name is 3,5-dichloropyridine-2-carbonitrile;ethyl 4-[2-(5-chloro-6-cyano-3-pyridinyl)ethynyl]-3-methylbenzoate.

Molecular Properties

Compound Name3,5-dichloropyridine-2-carbonitrile;ethyl 4-[2-(5-chloro-6-cyano-3-pyridinyl)ethynyl]-3-methylbenzoate
PubChem CID159984350
Molecular FormulaC24H15Cl3N4O2
Molecular Weight497.77 g/mol
Exact Mass496.03
IUPAC Name3,5-dichloropyridine-2-carbonitrile;ethyl 4-[2-(5-chloro-6-cyano-3-pyridinyl)ethynyl]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(C#Cc2cnc(C#N)c(Cl)c2)c(C)c1.N#Cc1ncc(Cl)cc1Cl
InChIInChI=1S/C18H13ClN2O2.C6H2Cl2N2/c1-3-23-18(22)15-7-6-14(12(2)8-15)5-4-13-9-16(19)17(10-20)21-11-13;7-4-1-5(8)6(2-9)10-3-4/h6-9,11H,3H2,1-2H3;1,3H
InChIKeyOGDIMBQOOMHPON-UHFFFAOYSA-N
XLogP5.75
TPSA99.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.77
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(5-chloro-6-cyano-3-pyridinyl)ethynyl]-3-methylbenzoic acid
CID 141302685
ethyl 4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethynyl]-3-methylbenzoate
CID 66892595
ethyl 6-(2-chloro-4-cyanophenoxy)pyridine-3-carboxylate
CID 31536724
ethyl 2-cyano-5-methylpyridine-3-carboxylate
CID 117275747
ethyl 2,4-dichloro-6-cyanobenzoate
CID 134650108
ethyl 1,4-dichloroisoquinoline-7-carboxylate
CID 18698389
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 3-benzylsulfanyl-4-cyanobenzoate
CID 138520414
ethyl 5-chloro-2-cyano-4-methylbenzoate
CID 134651034
methyl 3-methyl-4-(2-phenylethynyl)benzoate
CID 122226326
ethyl 4-chloro-5-cyano-2-ethoxybenzoate
CID 68871558
ethyl 2-chloro-6-cyano-4-methoxybenzoate
CID 134650999

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloropyridine-2-carbonitrile;ethyl 4-[2-(5-chloro-6-cyano-3-pyridinyl)ethynyl]-3-methylbenzoate?
The IUPAC name of 3,5-dichloropyridine-2-carbonitrile;ethyl 4-[2-(5-chloro-6-cyano-3-pyridinyl)ethynyl]-3-methylbenzoate (CID 159984350) is 3,5-dichloropyridine-2-carbonitrile;ethyl 4-[2-(5-chloro-6-cyano-3-pyridinyl)ethynyl]-3-methylbenzoate.
What is the SMILES notation for 3,5-dichloropyridine-2-carbonitrile;ethyl 4-[2-(5-chloro-6-cyano-3-pyridinyl)ethynyl]-3-methylbenzoate?
The canonical SMILES for 3,5-dichloropyridine-2-carbonitrile;ethyl 4-[2-(5-chloro-6-cyano-3-pyridinyl)ethynyl]-3-methylbenzoate is CCOC(=O)c1ccc(C#Cc2cnc(C#N)c(Cl)c2)c(C)c1.N#Cc1ncc(Cl)cc1Cl.
What is the InChIKey of 3,5-dichloropyridine-2-carbonitrile;ethyl 4-[2-(5-chloro-6-cyano-3-pyridinyl)ethynyl]-3-methylbenzoate?
The InChIKey is OGDIMBQOOMHPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O2.C6H2Cl2N2/c1-3-23-18(22)15-7-6-14(12(2)8-15)5-4-13-9-16(19)17(10-20)21-11-13;7-4-1-5(8)6(2-9)10-3-4/h6-9,11H,3H2,1-2H3;1,3H.
What are the key properties of 3,5-dichloropyridine-2-carbonitrile;ethyl 4-[2-(5-chloro-6-cyano-3-pyridinyl)ethynyl]-3-methylbenzoate?
3,5-dichloropyridine-2-carbonitrile;ethyl 4-[2-(5-chloro-6-cyano-3-pyridinyl)ethynyl]-3-methylbenzoate has a molecular weight of 497.77 g/mol, XLogP of 5.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloropyridine-2-carbonitrile;ethyl 4-[2-(5-chloro-6-cyano-3-pyridinyl)ethynyl]-3-methylbenzoate is sourced from PubChem (CID 159984350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).