3-hydroxy-4-[[2-(2-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile

C16H17N3O3 — CID 18937427

IUPAC3-hydroxy-4-[[2-(2-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile
SMILESCCC(C)(C)Nc1c(Nc2ccc(C#N)cc2O)c(=O)c1=O
InChIInChI=1S/C16H17N3O3/c1-4-16(2,3)19-13-12(14(21)15(13)22)18-10-6-5-9(8-17)7-11(10)20/h5-7,18-20H,4H2,1-3H3
InChIKeyUMYBHKXVKRODCC-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.20
Rot. Bonds5

About 3-hydroxy-4-[[2-(2-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile

3-hydroxy-4-[[2-(2-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile (PubChem CID 18937427) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-hydroxy-4-[[2-(2-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-hydroxy-4-[[2-(2-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile
PubChem CID18937427
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name3-hydroxy-4-[[2-(2-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile
SMILESCCC(C)(C)Nc1c(Nc2ccc(C#N)cc2O)c(=O)c1=O
InChIInChI=1S/C16H17N3O3/c1-4-16(2,3)19-13-12(14(21)15(13)22)18-10-6-5-9(8-17)7-11(10)20/h5-7,18-20H,4H2,1-3H3
InChIKeyUMYBHKXVKRODCC-UHFFFAOYSA-N
XLogP2.20
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-cyano-2-hydroxyphenyl)-2,2-dimethylbutanamide
CID 58716032
3-chloro-4-[[[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
CID 54573883
2-(5-cyano-2-methylanilino)-N-(2-methylbutan-2-yl)acetamide
CID 47475196
3-hydroxy-4-(2-propylanilino)benzonitrile
CID 143183099
3-hydroxy-4-(2-methylbutan-2-yl)benzonitrile
CID 154951803
N-(5-cyano-2-methylphenyl)-2,2-dimethylbutanamide
CID 62678428
2-(2-methylbutan-2-ylamino)pyridine-4-carbonitrile
CID 24702082
ethyl 2-(4-cyano-2-hydroxyanilino)-2-oxoacetate
CID 154157486
4-[2-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl]benzonitrile
CID 10590112
3-[(3-chloro-2-methylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
CID 54146838
4-[[2-(2,2-dimethylpropylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile
CID 10540947
3-(ethylamino)-4-methylbenzonitrile
CID 62105760

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[[2-(2-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile?
The IUPAC name of 3-hydroxy-4-[[2-(2-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile (CID 18937427) is 3-hydroxy-4-[[2-(2-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile.
What is the SMILES notation for 3-hydroxy-4-[[2-(2-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile?
The canonical SMILES for 3-hydroxy-4-[[2-(2-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile is CCC(C)(C)Nc1c(Nc2ccc(C#N)cc2O)c(=O)c1=O.
What is the InChIKey of 3-hydroxy-4-[[2-(2-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile?
The InChIKey is UMYBHKXVKRODCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-4-16(2,3)19-13-12(14(21)15(13)22)18-10-6-5-9(8-17)7-11(10)20/h5-7,18-20H,4H2,1-3H3.
What are the key properties of 3-hydroxy-4-[[2-(2-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile?
3-hydroxy-4-[[2-(2-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile has a molecular weight of 299.33 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[2-(2-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile is sourced from PubChem (CID 18937427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).