4-(4-methyl-3-methylidene-1-oxoisoindol-2-yl)cyclohexane-1,3-dione

C16H15NO3 — CID 159073499

IUPAC4-(4-methyl-3-methylidene-1-oxoisoindol-2-yl)cyclohexane-1,3-dione
SMILESC=C1c2c(C)cccc2C(=O)N1C1CCC(=O)CC1=O
InChIInChI=1S/C16H15NO3/c1-9-4-3-5-12-15(9)10(2)17(16(12)20)13-7-6-11(18)8-14(13)19/h3-5,13H,2,6-8H2,1H3
InChIKeyIKYZVUXJTQBMAR-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.11
Rot. Bonds1

About 4-(4-methyl-3-methylidene-1-oxoisoindol-2-yl)cyclohexane-1,3-dione

4-(4-methyl-3-methylidene-1-oxoisoindol-2-yl)cyclohexane-1,3-dione (PubChem CID 159073499) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-(4-methyl-3-methylidene-1-oxoisoindol-2-yl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name4-(4-methyl-3-methylidene-1-oxoisoindol-2-yl)cyclohexane-1,3-dione
PubChem CID159073499
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name4-(4-methyl-3-methylidene-1-oxoisoindol-2-yl)cyclohexane-1,3-dione
SMILESC=C1c2c(C)cccc2C(=O)N1C1CCC(=O)CC1=O
InChIInChI=1S/C16H15NO3/c1-9-4-3-5-12-15(9)10(2)17(16(12)20)13-7-6-11(18)8-14(13)19/h3-5,13H,2,6-8H2,1H3
InChIKeyIKYZVUXJTQBMAR-UHFFFAOYSA-N
XLogP2.11
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dioxocyclohexyl)-4-ethoxyisoindole-1,3-dione
CID 162711688
2-(2,4-dioxocyclohexyl)-4-nitroisoindole-1,3-dione
CID 159665010
4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 145202026
2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione
CID 157384519
2-(2,4-dioxocyclohexyl)-4-(2-methoxyanilino)isoindole-1,3-dione
CID 58307217
4-amino-2-[(1R)-4-methylidene-2-oxocycloheptyl]isoindole-1,3-dione
CID 157438248
3-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,1-dimethylurea
CID 58307221
4-methyl-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 142650795
4-cyclopentyl-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione
CID 159610114
2-(2,4-dioxocyclohexyl)-4-(6-hydroxyhexylamino)isoindole-1,3-dione
CID 162264033
2-(2,4-dioxocyclohexyl)-4-(2-phenoxyanilino)isoindole-1,3-dione
CID 58307183
2-(2,4-dioxocyclohexyl)-4-methylindene-1,3-dione
CID 176626118

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-3-methylidene-1-oxoisoindol-2-yl)cyclohexane-1,3-dione?
The IUPAC name of 4-(4-methyl-3-methylidene-1-oxoisoindol-2-yl)cyclohexane-1,3-dione (CID 159073499) is 4-(4-methyl-3-methylidene-1-oxoisoindol-2-yl)cyclohexane-1,3-dione.
What is the SMILES notation for 4-(4-methyl-3-methylidene-1-oxoisoindol-2-yl)cyclohexane-1,3-dione?
The canonical SMILES for 4-(4-methyl-3-methylidene-1-oxoisoindol-2-yl)cyclohexane-1,3-dione is C=C1c2c(C)cccc2C(=O)N1C1CCC(=O)CC1=O.
What is the InChIKey of 4-(4-methyl-3-methylidene-1-oxoisoindol-2-yl)cyclohexane-1,3-dione?
The InChIKey is IKYZVUXJTQBMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-9-4-3-5-12-15(9)10(2)17(16(12)20)13-7-6-11(18)8-14(13)19/h3-5,13H,2,6-8H2,1H3.
What are the key properties of 4-(4-methyl-3-methylidene-1-oxoisoindol-2-yl)cyclohexane-1,3-dione?
4-(4-methyl-3-methylidene-1-oxoisoindol-2-yl)cyclohexane-1,3-dione has a molecular weight of 269.30 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-3-methylidene-1-oxoisoindol-2-yl)cyclohexane-1,3-dione is sourced from PubChem (CID 159073499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).