2,6,6-trimethyl-2,3a,5,7-tetrahydroindole-3,4-dione

C11H15NO2 — CID 90667889

IUPAC2,6,6-trimethyl-2,3a,5,7-tetrahydroindole-3,4-dione
SMILESCC1N=C2CC(C)(C)CC(=O)C2C1=O
InChIInChI=1S/C11H15NO2/c1-6-10(14)9-7(12-6)4-11(2,3)5-8(9)13/h6,9H,4-5H2,1-3H3
InChIKeyLDMPIOIEYBCXCB-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.40
Rot. Bonds

About 2,6,6-trimethyl-2,3a,5,7-tetrahydroindole-3,4-dione

2,6,6-trimethyl-2,3a,5,7-tetrahydroindole-3,4-dione (PubChem CID 90667889) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 2,6,6-trimethyl-2,3a,5,7-tetrahydroindole-3,4-dione.

Molecular Properties

Compound Name2,6,6-trimethyl-2,3a,5,7-tetrahydroindole-3,4-dione
PubChem CID90667889
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name2,6,6-trimethyl-2,3a,5,7-tetrahydroindole-3,4-dione
SMILESCC1N=C2CC(C)(C)CC(=O)C2C1=O
InChIInChI=1S/C11H15NO2/c1-6-10(14)9-7(12-6)4-11(2,3)5-8(9)13/h6,9H,4-5H2,1-3H3
InChIKeyLDMPIOIEYBCXCB-UHFFFAOYSA-N
XLogP1.40
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.40
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

CID 90667888
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CID 90667887
CID 90667887
CID 134901569
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CID 7169199
CID 7169199
CID 28469096
CID 28469096
CID 28469101
CID 28469101
CID 7305867
CID 7305867
CID 53681879
CID 53681879
CID 53683448
CID 53683448
CID 53702408
CID 53702408
CID 53782921
CID 53782921
CID 53898432
CID 53898432

Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethyl-2,3a,5,7-tetrahydroindole-3,4-dione?
The IUPAC name of 2,6,6-trimethyl-2,3a,5,7-tetrahydroindole-3,4-dione (CID 90667889) is 2,6,6-trimethyl-2,3a,5,7-tetrahydroindole-3,4-dione.
What is the SMILES notation for 2,6,6-trimethyl-2,3a,5,7-tetrahydroindole-3,4-dione?
The canonical SMILES for 2,6,6-trimethyl-2,3a,5,7-tetrahydroindole-3,4-dione is CC1N=C2CC(C)(C)CC(=O)C2C1=O.
What is the InChIKey of 2,6,6-trimethyl-2,3a,5,7-tetrahydroindole-3,4-dione?
The InChIKey is LDMPIOIEYBCXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-6-10(14)9-7(12-6)4-11(2,3)5-8(9)13/h6,9H,4-5H2,1-3H3.
What are the key properties of 2,6,6-trimethyl-2,3a,5,7-tetrahydroindole-3,4-dione?
2,6,6-trimethyl-2,3a,5,7-tetrahydroindole-3,4-dione has a molecular weight of 193.25 g/mol, XLogP of 1.40, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethyl-2,3a,5,7-tetrahydroindole-3,4-dione is sourced from PubChem (CID 90667889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).