5-tert-butyl-1H-indole-2,3-dione

C12H13NO2 — CID 594898

IUPAC5-tert-butyl-1H-indole-2,3-dione
SMILESCC(C)(C)c1ccc2c(c1)C(=O)C(=O)N2
InChIInChI=1S/C12H13NO2/c1-12(2,3)7-4-5-9-8(6-7)10(14)11(15)13-9/h4-6H,1-3H3,(H,13,14,15)
InChIKeyFQRSABMKACVJDD-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.12
Rot. Bonds

About 5-tert-butyl-1H-indole-2,3-dione

5-tert-butyl-1H-indole-2,3-dione (PubChem CID 594898) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 5-tert-butyl-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-tert-butyl-1H-indole-2,3-dione
PubChem CID594898
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name5-tert-butyl-1H-indole-2,3-dione
SMILESCC(C)(C)c1ccc2c(c1)C(=O)C(=O)N2
InChIInChI=1S/C12H13NO2/c1-12(2,3)7-4-5-9-8(6-7)10(14)11(15)13-9/h4-6H,1-3H3,(H,13,14,15)
InChIKeyFQRSABMKACVJDD-UHFFFAOYSA-N
XLogP2.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1H-indole-2,3-dione?
The IUPAC name of 5-tert-butyl-1H-indole-2,3-dione (CID 594898) is 5-tert-butyl-1H-indole-2,3-dione.
What is the SMILES notation for 5-tert-butyl-1H-indole-2,3-dione?
The canonical SMILES for 5-tert-butyl-1H-indole-2,3-dione is CC(C)(C)c1ccc2c(c1)C(=O)C(=O)N2.
What is the InChIKey of 5-tert-butyl-1H-indole-2,3-dione?
The InChIKey is FQRSABMKACVJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-12(2,3)7-4-5-9-8(6-7)10(14)11(15)13-9/h4-6H,1-3H3,(H,13,14,15).
What are the key properties of 5-tert-butyl-1H-indole-2,3-dione?
5-tert-butyl-1H-indole-2,3-dione has a molecular weight of 203.24 g/mol, XLogP of 2.12, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1H-indole-2,3-dione is sourced from PubChem (CID 594898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).