2-[[2-(1-methoxybutan-2-yl)-1,3-dioxoisoindol-4-yl]diazenyl]-5,5-dimethyl-3-oxocyclohexen-1-olate

C21H24N3O5- — CID 59482186

IUPAC2-[[2-(1-methoxybutan-2-yl)-1,3-dioxoisoindol-4-yl]diazenyl]-5,5-dimethyl-3-oxocyclohexen-1-olate
SMILESCCC(COC)N1C(=O)c2cccc(/N=N/C3=C([O-])CC(C)(C)CC3=O)c2C1=O
InChIInChI=1S/C21H25N3O5/c1-5-12(11-29-4)24-19(27)13-7-6-8-14(17(13)20(24)28)22-23-18-15(25)9-21(2,3)10-16(18)26/h6-8,12,25H,5,9-11H2,1-4H3/p-1/b23-22+
InChIKeyFMAHURYXFTWRCV-GHVJWSGMSA-M
MW398.44 g/mol
LogP2.75
Rot. Bonds6

About 2-[[2-(1-methoxybutan-2-yl)-1,3-dioxoisoindol-4-yl]diazenyl]-5,5-dimethyl-3-oxocyclohexen-1-olate

2-[[2-(1-methoxybutan-2-yl)-1,3-dioxoisoindol-4-yl]diazenyl]-5,5-dimethyl-3-oxocyclohexen-1-olate (PubChem CID 59482186) has the molecular formula C21H24N3O5- and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-[[2-(1-methoxybutan-2-yl)-1,3-dioxoisoindol-4-yl]diazenyl]-5,5-dimethyl-3-oxocyclohexen-1-olate.

Molecular Properties

Compound Name2-[[2-(1-methoxybutan-2-yl)-1,3-dioxoisoindol-4-yl]diazenyl]-5,5-dimethyl-3-oxocyclohexen-1-olate
PubChem CID59482186
Molecular FormulaC21H24N3O5-
Molecular Weight398.44 g/mol
Exact Mass398.17
IUPAC Name2-[[2-(1-methoxybutan-2-yl)-1,3-dioxoisoindol-4-yl]diazenyl]-5,5-dimethyl-3-oxocyclohexen-1-olate
SMILESCCC(COC)N1C(=O)c2cccc(/N=N/C3=C([O-])CC(C)(C)CC3=O)c2C1=O
InChIInChI=1S/C21H25N3O5/c1-5-12(11-29-4)24-19(27)13-7-6-8-14(17(13)20(24)28)22-23-18-15(25)9-21(2,3)10-16(18)26/h6-8,12,25H,5,9-11H2,1-4H3/p-1/b23-22+
InChIKeyFMAHURYXFTWRCV-GHVJWSGMSA-M
XLogP2.75
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.75
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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Related Compounds

2-(1-methoxybutan-2-yl)-4-(methylamino)isoindole-1,3-dione
CID 143507804
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
dicopper;bis(5,5-dimethyl-2-[(2-oxidophenyl)diazenyl]-3-oxocyclohexen-1-olate);dihydrate
CID 139135359
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
tert-butyl 2-cyano-2-[(1,3-dioxo-2-pentan-3-ylisoindol-4-yl)diazenyl]acetate
CID 91612512
4-[(1-hydroxy-3-oxo-1,4-diphenylbut-1-en-2-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione
CID 154556530
4-[(4-methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 143507806
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
3-[(2-benzhydryl-1,3-dioxoisoindol-4-yl)diazenyl]-2-hydroxy-6-oxo-1H-pyridine-4-carbaldehyde;ethane;methoxyethane
CID 143746300
4-[(2-methoxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 143507975
2-[(3-chloro-2-methylphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135506670

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-methoxybutan-2-yl)-1,3-dioxoisoindol-4-yl]diazenyl]-5,5-dimethyl-3-oxocyclohexen-1-olate?
The IUPAC name of 2-[[2-(1-methoxybutan-2-yl)-1,3-dioxoisoindol-4-yl]diazenyl]-5,5-dimethyl-3-oxocyclohexen-1-olate (CID 59482186) is 2-[[2-(1-methoxybutan-2-yl)-1,3-dioxoisoindol-4-yl]diazenyl]-5,5-dimethyl-3-oxocyclohexen-1-olate.
What is the SMILES notation for 2-[[2-(1-methoxybutan-2-yl)-1,3-dioxoisoindol-4-yl]diazenyl]-5,5-dimethyl-3-oxocyclohexen-1-olate?
The canonical SMILES for 2-[[2-(1-methoxybutan-2-yl)-1,3-dioxoisoindol-4-yl]diazenyl]-5,5-dimethyl-3-oxocyclohexen-1-olate is CCC(COC)N1C(=O)c2cccc(/N=N/C3=C([O-])CC(C)(C)CC3=O)c2C1=O.
What is the InChIKey of 2-[[2-(1-methoxybutan-2-yl)-1,3-dioxoisoindol-4-yl]diazenyl]-5,5-dimethyl-3-oxocyclohexen-1-olate?
The InChIKey is FMAHURYXFTWRCV-GHVJWSGMSA-M. The full InChI is InChI=1S/C21H25N3O5/c1-5-12(11-29-4)24-19(27)13-7-6-8-14(17(13)20(24)28)22-23-18-15(25)9-21(2,3)10-16(18)26/h6-8,12,25H,5,9-11H2,1-4H3/p-1/b23-22+.
What are the key properties of 2-[[2-(1-methoxybutan-2-yl)-1,3-dioxoisoindol-4-yl]diazenyl]-5,5-dimethyl-3-oxocyclohexen-1-olate?
2-[[2-(1-methoxybutan-2-yl)-1,3-dioxoisoindol-4-yl]diazenyl]-5,5-dimethyl-3-oxocyclohexen-1-olate has a molecular weight of 398.44 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-methoxybutan-2-yl)-1,3-dioxoisoindol-4-yl]diazenyl]-5,5-dimethyl-3-oxocyclohexen-1-olate is sourced from PubChem (CID 59482186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).