ethyl 2-cyano-2-(1H-quinoxalin-2-ylidene)acetate

C13H11N3O2 — CID 6800369

IUPACethyl 2-cyano-2-(1H-quinoxalin-2-ylidene)acetate
SMILESCCOC(=O)C(C#N)=C1C=Nc2ccccc2N1
InChIInChI=1S/C13H11N3O2/c1-2-18-13(17)9(7-14)12-8-15-10-5-3-4-6-11(10)16-12/h3-6,8,16H,2H2,1H3
InChIKeyXEXZOINHSIFHFY-UHFFFAOYSA-N
MW241.25 g/mol
LogP2.16
Rot. Bonds2

About ethyl 2-cyano-2-(1H-quinoxalin-2-ylidene)acetate

ethyl 2-cyano-2-(1H-quinoxalin-2-ylidene)acetate (PubChem CID 6800369) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is ethyl 2-cyano-2-(1H-quinoxalin-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(1H-quinoxalin-2-ylidene)acetate
PubChem CID6800369
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Nameethyl 2-cyano-2-(1H-quinoxalin-2-ylidene)acetate
SMILESCCOC(=O)C(C#N)=C1C=Nc2ccccc2N1
InChIInChI=1S/C13H11N3O2/c1-2-18-13(17)9(7-14)12-8-15-10-5-3-4-6-11(10)16-12/h3-6,8,16H,2H2,1H3
InChIKeyXEXZOINHSIFHFY-UHFFFAOYSA-N
XLogP2.16
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-amino-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 3671479
ethyl 4-amino-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate
CID 2384405
ethyl (2Z)-2-cyano-2-(1H-quinoxalin-2-ylidene)acetate
CID 5600879
ethyl 2-cyano-3-(3,4-dihydro-2H-quinoxalin-1-yl)prop-2-enoate
CID 98224
(2E)-2-[3-(dibutylamino)quinoxalin-2-yl]-3-ethoxy-3-hydroxyprop-2-enenitrile
CID 5898101
1(2H)-Quinoxalineacrylic acid, 3,4-dihydro-alpha-cyano-, ethyl ester
CID 3034581
(2E)-2-{3-[bis(2-methylpropyl)amino]quinoxalin-2-yl}-3-ethoxy-3-hydroxyprop-2-enenitrile
CID 5389108
Cyano-[3-oxo-3,4-dihydro-1h-quinoxalin-(2z)-ylidene]-acetic acid methyl ester
CID 10514354
Cyano-[3-oxo-3,4-dihydro-1h-quinoxalin-(2z)-ylidene]-acetic acid isopropyl ester
CID 10564029
Cyano-[3-oxo-3,4-dihydro-1h-quinoxalin-(2z)-ylidene]-acetic acid ethyl ester
CID 10587231
Cyano-[3-oxo-3,4-dihydro-1h-quinoxalin-(2z)-ylidene]-acetic acid isobutyl ester
CID 10755545
Ethyl (Z)-2-cyano-3-(phenylamino)but-2-enoate
CID 12627470

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(1H-quinoxalin-2-ylidene)acetate?
The IUPAC name of ethyl 2-cyano-2-(1H-quinoxalin-2-ylidene)acetate (CID 6800369) is ethyl 2-cyano-2-(1H-quinoxalin-2-ylidene)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(1H-quinoxalin-2-ylidene)acetate?
The canonical SMILES for ethyl 2-cyano-2-(1H-quinoxalin-2-ylidene)acetate is CCOC(=O)C(C#N)=C1C=Nc2ccccc2N1.
What is the InChIKey of ethyl 2-cyano-2-(1H-quinoxalin-2-ylidene)acetate?
The InChIKey is XEXZOINHSIFHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c1-2-18-13(17)9(7-14)12-8-15-10-5-3-4-6-11(10)16-12/h3-6,8,16H,2H2,1H3.
What are the key properties of ethyl 2-cyano-2-(1H-quinoxalin-2-ylidene)acetate?
ethyl 2-cyano-2-(1H-quinoxalin-2-ylidene)acetate has a molecular weight of 241.25 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(1H-quinoxalin-2-ylidene)acetate is sourced from PubChem (CID 6800369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).