ethyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate

C13H11N3O3 — CID 10587231

IUPACethyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate
SMILESCCOC(=O)/C(C#N)=C1\Nc2ccccc2NC1=O
InChIInChI=1S/C13H11N3O3/c1-2-19-13(18)8(7-14)11-12(17)16-10-6-4-3-5-9(10)15-11/h3-6,15H,2H2,1H3,(H,16,17)/b11-8-
InChIKeyGZRNFLJPNCBGJI-FLIBITNWSA-N
MW257.25 g/mol
LogP1.39
Rot. Bonds2

About ethyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate

ethyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate (PubChem CID 10587231) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is ethyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate
PubChem CID10587231
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Nameethyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate
SMILESCCOC(=O)/C(C#N)=C1\Nc2ccccc2NC1=O
InChIInChI=1S/C13H11N3O3/c1-2-19-13(18)8(7-14)11-12(17)16-10-6-4-3-5-9(10)15-11/h3-6,15H,2H2,1H3,(H,16,17)/b11-8-
InChIKeyGZRNFLJPNCBGJI-FLIBITNWSA-N
XLogP1.39
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.39
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate (CID 10587231) is ethyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate is CCOC(=O)/C(C#N)=C1\Nc2ccccc2NC1=O.
What is the InChIKey of ethyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate?
The InChIKey is GZRNFLJPNCBGJI-FLIBITNWSA-N. The full InChI is InChI=1S/C13H11N3O3/c1-2-19-13(18)8(7-14)11-12(17)16-10-6-4-3-5-9(10)15-11/h3-6,15H,2H2,1H3,(H,16,17)/b11-8-.
What are the key properties of ethyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate?
ethyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate has a molecular weight of 257.25 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate is sourced from PubChem (CID 10587231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).