3,6,6-trimethyl-5,7-dihydro-1H-isoindol-4-one

C11H15NO — CID 58139470

IUPAC3,6,6-trimethyl-5,7-dihydro-1H-isoindol-4-one
SMILESCC1=NCC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C11H15NO/c1-7-10-8(6-12-7)4-11(2,3)5-9(10)13/h4-6H2,1-3H3
InChIKeyVADWYNARIDHQNX-UHFFFAOYSA-N
MW177.25 g/mol
LogP2.15
Rot. Bonds

About 3,6,6-trimethyl-5,7-dihydro-1H-isoindol-4-one

3,6,6-trimethyl-5,7-dihydro-1H-isoindol-4-one (PubChem CID 58139470) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 3,6,6-trimethyl-5,7-dihydro-1H-isoindol-4-one.

Molecular Properties

Compound Name3,6,6-trimethyl-5,7-dihydro-1H-isoindol-4-one
PubChem CID58139470
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name3,6,6-trimethyl-5,7-dihydro-1H-isoindol-4-one
SMILESCC1=NCC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C11H15NO/c1-7-10-8(6-12-7)4-11(2,3)5-9(10)13/h4-6H2,1-3H3
InChIKeyVADWYNARIDHQNX-UHFFFAOYSA-N
XLogP2.15
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-1H-isoindol-4-one
CID 58139461
3,3-Dimethyl-2,7-dihydroindole-5,6-dione
CID 91130918
3-(3,3-Dimethyl-2,4-dihydropyrrol-2-yl)-2-methylcyclohex-2-en-1-one
CID 57106880
3-(4,4-Dimethyl-2,3-dihydropyrrol-2-yl)-2-methylcyclohex-2-en-1-one
CID 68981161
5-Methyl-1,5,6,7-tetrahydroisoindol-4-one
CID 89746622
1-Propan-2-yl-3,5,6,7-tetrahydrocyclopenta[c]pyridin-4-one
CID 134285634
3-propan-2-yl-5,6-dihydro-1H-cyclopenta[c]pyrrol-4-one
CID 153319015
1-(3,5-dimethyl-2H-pyrrol-4-yl)-4,4-dimethylpentan-2-one
CID 158144187
6,6-dimethyl-5,7-dihydro-3H-indol-4-one
CID 158317366
1-(3,4-dimethyl-2H-pyrrol-5-yl)-4,4-dimethylpentan-2-one
CID 159912074

Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-5,7-dihydro-1H-isoindol-4-one?
The IUPAC name of 3,6,6-trimethyl-5,7-dihydro-1H-isoindol-4-one (CID 58139470) is 3,6,6-trimethyl-5,7-dihydro-1H-isoindol-4-one.
What is the SMILES notation for 3,6,6-trimethyl-5,7-dihydro-1H-isoindol-4-one?
The canonical SMILES for 3,6,6-trimethyl-5,7-dihydro-1H-isoindol-4-one is CC1=NCC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of 3,6,6-trimethyl-5,7-dihydro-1H-isoindol-4-one?
The InChIKey is VADWYNARIDHQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-7-10-8(6-12-7)4-11(2,3)5-9(10)13/h4-6H2,1-3H3.
What are the key properties of 3,6,6-trimethyl-5,7-dihydro-1H-isoindol-4-one?
3,6,6-trimethyl-5,7-dihydro-1H-isoindol-4-one has a molecular weight of 177.25 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-5,7-dihydro-1H-isoindol-4-one is sourced from PubChem (CID 58139470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).