ethyl 2-[3-(2,2-dicyanoethenyl)-4-oxoquinolin-1-yl]acetate

C17H13N3O3 — CID 135010121

IUPACethyl 2-[3-(2,2-dicyanoethenyl)-4-oxoquinolin-1-yl]acetate
SMILESCCOC(=O)Cn1cc(C=C(C#N)C#N)c(=O)c2ccccc21
InChIInChI=1S/C17H13N3O3/c1-2-23-16(21)11-20-10-13(7-12(8-18)9-19)17(22)14-5-3-4-6-15(14)20/h3-7,10H,2,11H2,1H3
InChIKeyXHMXJPXKKVOPNJ-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.00
Rot. Bonds4

About ethyl 2-[3-(2,2-dicyanoethenyl)-4-oxoquinolin-1-yl]acetate

ethyl 2-[3-(2,2-dicyanoethenyl)-4-oxoquinolin-1-yl]acetate (PubChem CID 135010121) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is ethyl 2-[3-(2,2-dicyanoethenyl)-4-oxoquinolin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(2,2-dicyanoethenyl)-4-oxoquinolin-1-yl]acetate
PubChem CID135010121
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Nameethyl 2-[3-(2,2-dicyanoethenyl)-4-oxoquinolin-1-yl]acetate
SMILESCCOC(=O)Cn1cc(C=C(C#N)C#N)c(=O)c2ccccc21
InChIInChI=1S/C17H13N3O3/c1-2-23-16(21)11-20-10-13(7-12(8-18)9-19)17(22)14-5-3-4-6-15(14)20/h3-7,10H,2,11H2,1H3
InChIKeyXHMXJPXKKVOPNJ-UHFFFAOYSA-N
XLogP2.00
TPSA95.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]indol-1-yl]acetate
CID 21231306
ethane;ethyl 2-(3-ethenylindol-1-yl)acetate
CID 145169068
ethyl 2-(3-ethylindol-1-yl)acetate
CID 59177495
methyl 2-(3-formyl-4-oxoquinolin-1-yl)acetate
CID 155388733
ethyl 2-[3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide
CID 12614677
ethyl 2-(3-butanoylindol-1-yl)acetate
CID 4517747
methyl 1-(2-ethoxy-2-oxoethyl)indole-3-carboxylate
CID 654649
ethyl 4-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]butanoate
CID 71553227
ethyl 2-[3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]-4-methylindol-1-yl]acetate
CID 71553073
methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 1130789
ethyl 2-[4-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 71553069
ethyl 2-[3-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
CID 126028191

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2,2-dicyanoethenyl)-4-oxoquinolin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(2,2-dicyanoethenyl)-4-oxoquinolin-1-yl]acetate (CID 135010121) is ethyl 2-[3-(2,2-dicyanoethenyl)-4-oxoquinolin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(2,2-dicyanoethenyl)-4-oxoquinolin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(2,2-dicyanoethenyl)-4-oxoquinolin-1-yl]acetate is CCOC(=O)Cn1cc(C=C(C#N)C#N)c(=O)c2ccccc21.
What is the InChIKey of ethyl 2-[3-(2,2-dicyanoethenyl)-4-oxoquinolin-1-yl]acetate?
The InChIKey is XHMXJPXKKVOPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3/c1-2-23-16(21)11-20-10-13(7-12(8-18)9-19)17(22)14-5-3-4-6-15(14)20/h3-7,10H,2,11H2,1H3.
What are the key properties of ethyl 2-[3-(2,2-dicyanoethenyl)-4-oxoquinolin-1-yl]acetate?
ethyl 2-[3-(2,2-dicyanoethenyl)-4-oxoquinolin-1-yl]acetate has a molecular weight of 307.31 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2,2-dicyanoethenyl)-4-oxoquinolin-1-yl]acetate is sourced from PubChem (CID 135010121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).