6-methyl-3a,4-dihydroisoindole-1,3-dione

C9H9NO2 — CID 143194785

IUPAC6-methyl-3a,4-dihydroisoindole-1,3-dione
SMILESCC1=CCC2C(=O)NC(=O)C2=C1
InChIInChI=1S/C9H9NO2/c1-5-2-3-6-7(4-5)9(12)10-8(6)11/h2,4,6H,3H2,1H3,(H,10,11,12)
InChIKeyKDHFVUIWEFCNQK-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.54
Rot. Bonds

About 6-methyl-3a,4-dihydroisoindole-1,3-dione

6-methyl-3a,4-dihydroisoindole-1,3-dione (PubChem CID 143194785) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 6-methyl-3a,4-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name6-methyl-3a,4-dihydroisoindole-1,3-dione
PubChem CID143194785
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name6-methyl-3a,4-dihydroisoindole-1,3-dione
SMILESCC1=CCC2C(=O)NC(=O)C2=C1
InChIInChI=1S/C9H9NO2/c1-5-2-3-6-7(4-5)9(12)10-8(6)11/h2,4,6H,3H2,1H3,(H,10,11,12)
InChIKeyKDHFVUIWEFCNQK-UHFFFAOYSA-N
XLogP0.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.54
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

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CID 89258298
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CID 67147391
6-bromo-7-methyl-3a,4-dihydro-1H-indole-2,3-dione
CID 141394927
3-azabicyclo[3.2.1]oct-1(7)-ene-2,4-dione
CID 54121372
5-[2-(hydroxymethyl)aziridin-2-yl]-2-methylcyclohex-2-en-1-one
CID 123699069
3,4-dimethyl-2-azabicyclo[3.2.0]hepta-1(7),3-diene
CID 144834776
4-buta-1,3-dien-2-yl-2-ethyl-3,7-dimethyl-4a,5-dihydronaphthalen-1-ol
CID 163541275
1-chloro-6-fluoro-3-methylcyclohexa-1,3-diene
CID 153147089
5-methyl-2-methylidene-3H-pyridin-6-one
CID 157403404
2,5-dimethylcyclohept-4-en-1-one
CID 11815431
6-(trifluoromethyl)-3a,4-dihydro-1H-indole-2,3-dione
CID 154640872
3a,4,7,7a-tetrahydroisoindole-1,3-dione;ethane
CID 90971998

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3a,4-dihydroisoindole-1,3-dione?
The IUPAC name of 6-methyl-3a,4-dihydroisoindole-1,3-dione (CID 143194785) is 6-methyl-3a,4-dihydroisoindole-1,3-dione.
What is the SMILES notation for 6-methyl-3a,4-dihydroisoindole-1,3-dione?
The canonical SMILES for 6-methyl-3a,4-dihydroisoindole-1,3-dione is CC1=CCC2C(=O)NC(=O)C2=C1.
What is the InChIKey of 6-methyl-3a,4-dihydroisoindole-1,3-dione?
The InChIKey is KDHFVUIWEFCNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-5-2-3-6-7(4-5)9(12)10-8(6)11/h2,4,6H,3H2,1H3,(H,10,11,12).
What are the key properties of 6-methyl-3a,4-dihydroisoindole-1,3-dione?
6-methyl-3a,4-dihydroisoindole-1,3-dione has a molecular weight of 163.18 g/mol, XLogP of 0.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3a,4-dihydroisoindole-1,3-dione is sourced from PubChem (CID 143194785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).