5-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione

C9H11NO2 — CID 23039101

IUPAC5-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCC1CCC2=C(C1)C(=O)NC2=O
InChIInChI=1S/C9H11NO2/c1-5-2-3-6-7(4-5)9(12)10-8(6)11/h5H,2-4H2,1H3,(H,10,11,12)
InChIKeySQAXBSZTSUKSTH-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.76
Rot. Bonds

About 5-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione

5-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 23039101) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 5-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione
PubChem CID23039101
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name5-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCC1CCC2=C(C1)C(=O)NC2=O
InChIInChI=1S/C9H11NO2/c1-5-2-3-6-7(4-5)9(12)10-8(6)11/h5H,2-4H2,1H3,(H,10,11,12)
InChIKeySQAXBSZTSUKSTH-UHFFFAOYSA-N
XLogP0.76
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tetrahydrophthalimide
CID 34024
(5aS,9aS)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[e]isoindole-1,3-dione
CID 156009480
(-)-Byssochlamic acid bisdiimide
CID 46930231
Cyclohexylmaleimide
CID 19810763
2-Iodo-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 139571306
3-Methyl-4-pentylpyrrole-2,5-dione
CID 67068208
3-Hexyl-4-methylpyrrole-2,5-dione
CID 69543568
2-Hexyl-5-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 139238509
2-(Dimethylamino)-5-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 139240215
3-Methyl-4-(5,9,13-trimethyltetradecyl)-1H-pyrrole-2,5-dione
CID 558334
3-Heptyl-4-methylpyrrole-2,5-dione
CID 19809262
7,7-dimethyl-5,6-dihydro-4H-isoindole-1,3-dione
CID 19896036

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione?
The IUPAC name of 5-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 23039101) is 5-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 5-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 5-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione is CC1CCC2=C(C1)C(=O)NC2=O.
What is the InChIKey of 5-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione?
The InChIKey is SQAXBSZTSUKSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-5-2-3-6-7(4-5)9(12)10-8(6)11/h5H,2-4H2,1H3,(H,10,11,12).
What are the key properties of 5-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione?
5-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 165.19 g/mol, XLogP of 0.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23039101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).