tert-butyl 2-cyano-2-[(1,3-dioxo-2-pentan-3-ylisoindol-4-yl)diazenyl]acetate

C20H24N4O4 — CID 91612512

IUPACtert-butyl 2-cyano-2-[(1,3-dioxo-2-pentan-3-ylisoindol-4-yl)diazenyl]acetate
SMILESCCC(CC)N1C(=O)c2cccc(/N=N/C(C#N)C(=O)OC(C)(C)C)c2C1=O
InChIInChI=1S/C20H24N4O4/c1-6-12(7-2)24-17(25)13-9-8-10-14(16(13)18(24)26)22-23-15(11-21)19(27)28-20(3,4)5/h8-10,12,15H,6-7H2,1-5H3/b23-22+
InChIKeyYQDFCVAQRSNVGO-GHVJWSGMSA-N
MW384.44 g/mol
LogP3.79
Rot. Bonds6

About tert-butyl 2-cyano-2-[(1,3-dioxo-2-pentan-3-ylisoindol-4-yl)diazenyl]acetate

tert-butyl 2-cyano-2-[(1,3-dioxo-2-pentan-3-ylisoindol-4-yl)diazenyl]acetate (PubChem CID 91612512) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is tert-butyl 2-cyano-2-[(1,3-dioxo-2-pentan-3-ylisoindol-4-yl)diazenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-cyano-2-[(1,3-dioxo-2-pentan-3-ylisoindol-4-yl)diazenyl]acetate
PubChem CID91612512
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Nametert-butyl 2-cyano-2-[(1,3-dioxo-2-pentan-3-ylisoindol-4-yl)diazenyl]acetate
SMILESCCC(CC)N1C(=O)c2cccc(/N=N/C(C#N)C(=O)OC(C)(C)C)c2C1=O
InChIInChI=1S/C20H24N4O4/c1-6-12(7-2)24-17(25)13-9-8-10-14(16(13)18(24)26)22-23-15(11-21)19(27)28-20(3,4)5/h8-10,12,15H,6-7H2,1-5H3/b23-22+
InChIKeyYQDFCVAQRSNVGO-GHVJWSGMSA-N
XLogP3.79
TPSA112.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

4-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]-2-pentan-3-ylisoindole-1,3-dione
CID 143507947
4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione;nickel(2+)
CID 159066696
4-[(1-hydroxy-3-oxo-1,4-diphenylbut-1-en-2-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione
CID 154556530
4-[(3-methoxy-5-oxo-4-tricyclo[5.2.2.02,6]undeca-3,8-dienyl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione
CID 143507778
tert-butyl 2-(1,3-dioxoisoindol-2-yl)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 134882925
2-[[2-(1-methoxybutan-2-yl)-1,3-dioxoisoindol-4-yl]diazenyl]-5,5-dimethyl-3-oxocyclohexen-1-olate
CID 59482186
4-amino-2-pentan-3-ylisoindole-1,3-dione;4-[(3-hydroxy-5-oxo-4-tricyclo[5.2.2.02,6]undeca-3,8-dienyl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione;5-hydroxytricyclo[5.2.2.02,6]undeca-4,8-dien-3-one
CID 159732514
2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione
CID 7472002
tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxypropyl]carbamate
CID 90136000
2-(1-methoxybutan-2-yl)-4-(methylamino)isoindole-1,3-dione
CID 143507804
3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanenitrile
CID 103430349
tert-butyl 3-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]propanoate
CID 167164151

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-2-[(1,3-dioxo-2-pentan-3-ylisoindol-4-yl)diazenyl]acetate?
The IUPAC name of tert-butyl 2-cyano-2-[(1,3-dioxo-2-pentan-3-ylisoindol-4-yl)diazenyl]acetate (CID 91612512) is tert-butyl 2-cyano-2-[(1,3-dioxo-2-pentan-3-ylisoindol-4-yl)diazenyl]acetate.
What is the SMILES notation for tert-butyl 2-cyano-2-[(1,3-dioxo-2-pentan-3-ylisoindol-4-yl)diazenyl]acetate?
The canonical SMILES for tert-butyl 2-cyano-2-[(1,3-dioxo-2-pentan-3-ylisoindol-4-yl)diazenyl]acetate is CCC(CC)N1C(=O)c2cccc(/N=N/C(C#N)C(=O)OC(C)(C)C)c2C1=O.
What is the InChIKey of tert-butyl 2-cyano-2-[(1,3-dioxo-2-pentan-3-ylisoindol-4-yl)diazenyl]acetate?
The InChIKey is YQDFCVAQRSNVGO-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-6-12(7-2)24-17(25)13-9-8-10-14(16(13)18(24)26)22-23-15(11-21)19(27)28-20(3,4)5/h8-10,12,15H,6-7H2,1-5H3/b23-22+.
What are the key properties of tert-butyl 2-cyano-2-[(1,3-dioxo-2-pentan-3-ylisoindol-4-yl)diazenyl]acetate?
tert-butyl 2-cyano-2-[(1,3-dioxo-2-pentan-3-ylisoindol-4-yl)diazenyl]acetate has a molecular weight of 384.44 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-2-[(1,3-dioxo-2-pentan-3-ylisoindol-4-yl)diazenyl]acetate is sourced from PubChem (CID 91612512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).