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

C16H17N3O2 — CID 10540947

IUPAC4-[[2-(2,2-dimethylpropylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile
SMILESCC(C)(C)CNc1c(Nc2ccc(C#N)cc2)c(=O)c1=O
InChIInChI=1S/C16H17N3O2/c1-16(2,3)9-18-12-13(15(21)14(12)20)19-11-6-4-10(8-17)5-7-11/h4-7,18-19H,9H2,1-3H3
InChIKeyFMNDKUPSMNUUQI-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.36
Rot. Bonds4

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

4-[[2-(2,2-dimethylpropylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile (PubChem CID 10540947) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-[[2-(2,2-dimethylpropylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-(2,2-dimethylpropylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile
PubChem CID10540947
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name4-[[2-(2,2-dimethylpropylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile
SMILESCC(C)(C)CNc1c(Nc2ccc(C#N)cc2)c(=O)c1=O
InChIInChI=1S/C16H17N3O2/c1-16(2,3)9-18-12-13(15(21)14(12)20)19-11-6-4-10(8-17)5-7-11/h4-7,18-19H,9H2,1-3H3
InChIKeyFMNDKUPSMNUUQI-UHFFFAOYSA-N
XLogP2.36
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[3,4-dioxo-2-[[(1S)-1-phenylethyl]amino]cyclobuten-1-yl]amino]benzonitrile
CID 10852956
4-[2-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl]benzonitrile
CID 10590112
4-[[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile
CID 25172962
4-[(E)-2-[4-(4-cyanoanilino)phenyl]ethenyl]benzonitrile
CID 101467306
N-(4-cyanophenyl)-3,3-dimethylbutane-1-sulfonamide
CID 103727884
3-hydroxy-4-[[2-(2-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile
CID 18937427
N-(4-cyanophenyl)-2,2-dimethylpropanamide
CID 4927441
4-[[[2-(butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
CID 10731687
4-(4-iodoanilino)benzonitrile
CID 28976683
4-[(3-cyano-3-methylbutyl)amino]benzonitrile
CID 65249079
4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112899790
4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile
CID 136740955

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,2-dimethylpropylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile?
The IUPAC name of 4-[[2-(2,2-dimethylpropylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile (CID 10540947) is 4-[[2-(2,2-dimethylpropylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-(2,2-dimethylpropylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile?
The canonical SMILES for 4-[[2-(2,2-dimethylpropylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile is CC(C)(C)CNc1c(Nc2ccc(C#N)cc2)c(=O)c1=O.
What is the InChIKey of 4-[[2-(2,2-dimethylpropylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile?
The InChIKey is FMNDKUPSMNUUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-16(2,3)9-18-12-13(15(21)14(12)20)19-11-6-4-10(8-17)5-7-11/h4-7,18-19H,9H2,1-3H3.
What are the key properties of 4-[[2-(2,2-dimethylpropylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile?
4-[[2-(2,2-dimethylpropylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile has a molecular weight of 283.33 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,2-dimethylpropylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile is sourced from PubChem (CID 10540947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).