[2-(4-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C14H12N2O5 — CID 2353609

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESN#Cc1ccc(NC(=O)COC(=O)C2=COCCO2)cc1
InChIInChI=1S/C14H12N2O5/c15-7-10-1-3-11(4-2-10)16-13(17)9-21-14(18)12-8-19-5-6-20-12/h1-4,8H,5-6,9H2,(H,16,17)
InChIKeyHWFBGWPNSIJYQA-UHFFFAOYSA-N
MW288.26 g/mol
LogP0.93
Rot. Bonds4

About [2-(4-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-(4-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2353609) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2353609
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESN#Cc1ccc(NC(=O)COC(=O)C2=COCCO2)cc1
InChIInChI=1S/C14H12N2O5/c15-7-10-1-3-11(4-2-10)16-13(17)9-21-14(18)12-8-19-5-6-20-12/h1-4,8H,5-6,9H2,(H,16,17)
InChIKeyHWFBGWPNSIJYQA-UHFFFAOYSA-N
XLogP0.93
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(4-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate with MolForge

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Related Compounds

[2-(4-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580342
[2-(3-acetamidoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7825491
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-cyanobenzoate
CID 4139679
[2-(2,6-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8763367
[2-(4-cyanoanilino)-2-oxoethyl] benzoate
CID 2517291
[2-(4-cyanoanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548822
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2583998
[2-(4-iodoanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592615
[2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592589
[2-(4-cyanoanilino)-2-oxoethyl] propanoate
CID 7851425
[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 18777581
[2-(4-cyanoanilino)-2-oxoethyl] 2-iodobenzoate
CID 3671763

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2353609) is [2-(4-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is N#Cc1ccc(NC(=O)COC(=O)C2=COCCO2)cc1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is HWFBGWPNSIJYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c15-7-10-1-3-11(4-2-10)16-13(17)9-21-14(18)12-8-19-5-6-20-12/h1-4,8H,5-6,9H2,(H,16,17).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-(4-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 288.26 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2353609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).