1-(4-tert-butylphenyl)-5,7-dimethyl-4,6,8-trioxo-5,7-diazaspiro[2.5]octane-2,2-dicarbonitrile

C20H20N4O3 — CID 102592111

IUPAC1-(4-tert-butylphenyl)-5,7-dimethyl-4,6,8-trioxo-5,7-diazaspiro[2.5]octane-2,2-dicarbonitrile
SMILESCN1C(=O)N(C)C(=O)C2(C1=O)C(c1ccc(C(C)(C)C)cc1)C2(C#N)C#N
InChIInChI=1S/C20H20N4O3/c1-18(2,3)13-8-6-12(7-9-13)14-19(10-21,11-22)20(14)15(25)23(4)17(27)24(5)16(20)26/h6-9,14H,1-5H3
InChIKeyWYNJBSGTZCSYPF-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.15
Rot. Bonds1

About 1-(4-tert-butylphenyl)-5,7-dimethyl-4,6,8-trioxo-5,7-diazaspiro[2.5]octane-2,2-dicarbonitrile

1-(4-tert-butylphenyl)-5,7-dimethyl-4,6,8-trioxo-5,7-diazaspiro[2.5]octane-2,2-dicarbonitrile (PubChem CID 102592111) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-5,7-dimethyl-4,6,8-trioxo-5,7-diazaspiro[2.5]octane-2,2-dicarbonitrile.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-5,7-dimethyl-4,6,8-trioxo-5,7-diazaspiro[2.5]octane-2,2-dicarbonitrile
PubChem CID102592111
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name1-(4-tert-butylphenyl)-5,7-dimethyl-4,6,8-trioxo-5,7-diazaspiro[2.5]octane-2,2-dicarbonitrile
SMILESCN1C(=O)N(C)C(=O)C2(C1=O)C(c1ccc(C(C)(C)C)cc1)C2(C#N)C#N
InChIInChI=1S/C20H20N4O3/c1-18(2,3)13-8-6-12(7-9-13)14-19(10-21,11-22)20(14)15(25)23(4)17(27)24(5)16(20)26/h6-9,14H,1-5H3
InChIKeyWYNJBSGTZCSYPF-UHFFFAOYSA-N
XLogP2.15
TPSA105.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(2-chlorophenyl)-5,7-dimethyl-4,6,8-trioxo-5,7-diazaspiro[2.5]octane-2,2-dicarbonitrile
CID 91741869
5-(4-tert-butylphenyl)-1,3-dimethylimidazolidine-2,4-dione
CID 82121457
(5-tert-butyl-1,3-dimethyl-2-oxoindol-3-yl)methyl thiocyanate
CID 135045386
(2R)-2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 7264377
2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 3931065
2-(4-tert-butylphenyl)cyclopentane-1,3-dione
CID 11085593
5-(4-tert-butylphenyl)-6-methyl-4,6-diazaspiro[2.4]heptan-7-one
CID 83261938
dimethyl 3-(4-tert-butylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate
CID 56594319
5-(4-tert-butylphenyl)-4-imino-1-methylimidazolidin-2-one
CID 138388421
3-(5-tert-butyl-1,3-dimethyl-2-oxoindol-3-yl)-2,2-dimethylpropanenitrile
CID 132558232
5-[(4S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-3-carbonitrile
CID 59387587
3-(3,4-dimethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile
CID 3352701

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-5,7-dimethyl-4,6,8-trioxo-5,7-diazaspiro[2.5]octane-2,2-dicarbonitrile?
The IUPAC name of 1-(4-tert-butylphenyl)-5,7-dimethyl-4,6,8-trioxo-5,7-diazaspiro[2.5]octane-2,2-dicarbonitrile (CID 102592111) is 1-(4-tert-butylphenyl)-5,7-dimethyl-4,6,8-trioxo-5,7-diazaspiro[2.5]octane-2,2-dicarbonitrile.
What is the SMILES notation for 1-(4-tert-butylphenyl)-5,7-dimethyl-4,6,8-trioxo-5,7-diazaspiro[2.5]octane-2,2-dicarbonitrile?
The canonical SMILES for 1-(4-tert-butylphenyl)-5,7-dimethyl-4,6,8-trioxo-5,7-diazaspiro[2.5]octane-2,2-dicarbonitrile is CN1C(=O)N(C)C(=O)C2(C1=O)C(c1ccc(C(C)(C)C)cc1)C2(C#N)C#N.
What is the InChIKey of 1-(4-tert-butylphenyl)-5,7-dimethyl-4,6,8-trioxo-5,7-diazaspiro[2.5]octane-2,2-dicarbonitrile?
The InChIKey is WYNJBSGTZCSYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-18(2,3)13-8-6-12(7-9-13)14-19(10-21,11-22)20(14)15(25)23(4)17(27)24(5)16(20)26/h6-9,14H,1-5H3.
What are the key properties of 1-(4-tert-butylphenyl)-5,7-dimethyl-4,6,8-trioxo-5,7-diazaspiro[2.5]octane-2,2-dicarbonitrile?
1-(4-tert-butylphenyl)-5,7-dimethyl-4,6,8-trioxo-5,7-diazaspiro[2.5]octane-2,2-dicarbonitrile has a molecular weight of 364.41 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-5,7-dimethyl-4,6,8-trioxo-5,7-diazaspiro[2.5]octane-2,2-dicarbonitrile is sourced from PubChem (CID 102592111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).