2,6-dimethyl-3a,5,6,7-tetrahydro-2H-indole-3,4-dione

C10H13NO2 — CID 90667888

IUPAC2,6-dimethyl-3a,5,6,7-tetrahydro-2H-indole-3,4-dione
SMILESCC1CC(=O)C2C(=O)C(C)N=C2C1
InChIInChI=1S/C10H13NO2/c1-5-3-7-9(8(12)4-5)10(13)6(2)11-7/h5-6,9H,3-4H2,1-2H3
InChIKeyWISNEPOIHFFKAI-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.01
Rot. Bonds

About 2,6-dimethyl-3a,5,6,7-tetrahydro-2H-indole-3,4-dione

2,6-dimethyl-3a,5,6,7-tetrahydro-2H-indole-3,4-dione (PubChem CID 90667888) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 2,6-dimethyl-3a,5,6,7-tetrahydro-2H-indole-3,4-dione.

Molecular Properties

Compound Name2,6-dimethyl-3a,5,6,7-tetrahydro-2H-indole-3,4-dione
PubChem CID90667888
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name2,6-dimethyl-3a,5,6,7-tetrahydro-2H-indole-3,4-dione
SMILESCC1CC(=O)C2C(=O)C(C)N=C2C1
InChIInChI=1S/C10H13NO2/c1-5-3-7-9(8(12)4-5)10(13)6(2)11-7/h5-6,9H,3-4H2,1-2H3
InChIKeyWISNEPOIHFFKAI-UHFFFAOYSA-N
XLogP1.01
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.01
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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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3a,5,6,7-tetrahydro-2H-indole-3,4-dione?
The IUPAC name of 2,6-dimethyl-3a,5,6,7-tetrahydro-2H-indole-3,4-dione (CID 90667888) is 2,6-dimethyl-3a,5,6,7-tetrahydro-2H-indole-3,4-dione.
What is the SMILES notation for 2,6-dimethyl-3a,5,6,7-tetrahydro-2H-indole-3,4-dione?
The canonical SMILES for 2,6-dimethyl-3a,5,6,7-tetrahydro-2H-indole-3,4-dione is CC1CC(=O)C2C(=O)C(C)N=C2C1.
What is the InChIKey of 2,6-dimethyl-3a,5,6,7-tetrahydro-2H-indole-3,4-dione?
The InChIKey is WISNEPOIHFFKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-5-3-7-9(8(12)4-5)10(13)6(2)11-7/h5-6,9H,3-4H2,1-2H3.
What are the key properties of 2,6-dimethyl-3a,5,6,7-tetrahydro-2H-indole-3,4-dione?
2,6-dimethyl-3a,5,6,7-tetrahydro-2H-indole-3,4-dione has a molecular weight of 179.22 g/mol, XLogP of 1.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3a,5,6,7-tetrahydro-2H-indole-3,4-dione is sourced from PubChem (CID 90667888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).