4-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]benzonitrile

C14H12N2O3 — CID 10611077

IUPAC4-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]benzonitrile
SMILESCCOc1c(NCc2ccc(C#N)cc2)c(=O)c1=O
InChIInChI=1S/C14H12N2O3/c1-2-19-14-11(12(17)13(14)18)16-8-10-5-3-9(7-15)4-6-10/h3-6,16H,2,8H2,1H3
InChIKeyYHNGAMDPSLWYOL-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.17
Rot. Bonds5

About 4-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]benzonitrile

4-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]benzonitrile (PubChem CID 10611077) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 4-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]benzonitrile
PubChem CID10611077
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name4-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]benzonitrile
SMILESCCOc1c(NCc2ccc(C#N)cc2)c(=O)c1=O
InChIInChI=1S/C14H12N2O3/c1-2-19-14-11(12(17)13(14)18)16-8-10-5-3-9(7-15)4-6-10/h3-6,16H,2,8H2,1H3
InChIKeyYHNGAMDPSLWYOL-UHFFFAOYSA-N
XLogP1.17
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[[2-(Tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
CID 10589041
4-[[[2-[[(2R)-butan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
CID 10612972
4-[[[2-[[(2S)-butan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
CID 10612973
4-[[[3,4-Dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]methyl]benzonitrile
CID 10780342
4-[[[2-(2-Methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
CID 10827858
4-[[[3,4-Dioxo-2-(propan-2-ylamino)cyclobuten-1-yl]amino]methyl]benzonitrile
CID 10612036
4-[[[2-(Methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
CID 10633840
4-[[[3,4-Dioxo-2-(propylamino)cyclobuten-1-yl]amino]methyl]benzonitrile
CID 10707081
4-[[[2-(Butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
CID 10731687
4-[[[2-(2-Methylpropylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
CID 10826833
4-[[[2-(Dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
CID 10587117
4-[[[2-[Tert-butyl(methyl)amino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
CID 10685421

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]benzonitrile (CID 10611077) is 4-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]benzonitrile is CCOc1c(NCc2ccc(C#N)cc2)c(=O)c1=O.
What is the InChIKey of 4-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]benzonitrile?
The InChIKey is YHNGAMDPSLWYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c1-2-19-14-11(12(17)13(14)18)16-8-10-5-3-9(7-15)4-6-10/h3-6,16H,2,8H2,1H3.
What are the key properties of 4-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]benzonitrile?
4-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]benzonitrile has a molecular weight of 256.26 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 10611077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).