5-bromo-1-methylindole-2,3-dione

C9H6BrNO2 — CID 16357

IUPAC5-bromo-1-methylindole-2,3-dione
SMILESCN1C(=O)C(=O)c2cc(Br)ccc21
InChIInChI=1S/C9H6BrNO2/c1-11-7-3-2-5(10)4-6(7)8(12)9(11)13/h2-4H,1H3
InChIKeyGEEDYJPPYNIZLX-UHFFFAOYSA-N
MW240.06 g/mol
LogP1.61
Rot. Bonds

About 5-bromo-1-methylindole-2,3-dione

5-bromo-1-methylindole-2,3-dione (PubChem CID 16357) has the molecular formula C9H6BrNO2 and a molecular weight of 240.06 g/mol. Its IUPAC name is 5-bromo-1-methylindole-2,3-dione.

Molecular Properties

Compound Name5-bromo-1-methylindole-2,3-dione
PubChem CID16357
Molecular FormulaC9H6BrNO2
Molecular Weight240.06 g/mol
Exact Mass238.96
IUPAC Name5-bromo-1-methylindole-2,3-dione
SMILESCN1C(=O)C(=O)c2cc(Br)ccc21
InChIInChI=1S/C9H6BrNO2/c1-11-7-3-2-5(10)4-6(7)8(12)9(11)13/h2-4H,1H3
InChIKeyGEEDYJPPYNIZLX-UHFFFAOYSA-N
XLogP1.61
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.06
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Acetylisatin
CID 11321
5-Bromoisatin
CID 6889
1-Methylisatin
CID 16358
1-((4-bromophenyl)methyl)-2,3-dihydro-1H-indole-2,3-dione
CID 3008304
1-Benzylisatin
CID 264734
7-bromo-5-methyl-2,3-dihydro-1H-indole-2,3-dione
CID 611621
1-hexadecyl-1H-indole-2,3-dione
CID 3772674
Indole-2,3-dione, 1-(hydroxymethyl)-
CID 39834
1-Benzyl-5-bromoisatin
CID 54357
7-Bromoisatin
CID 2302353
1-Phenethylindoline-2,3-dione
CID 1894707
1-Dodecylindoline-2,3-dione
CID 1897797

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methylindole-2,3-dione?
The IUPAC name of 5-bromo-1-methylindole-2,3-dione (CID 16357) is 5-bromo-1-methylindole-2,3-dione.
What is the SMILES notation for 5-bromo-1-methylindole-2,3-dione?
The canonical SMILES for 5-bromo-1-methylindole-2,3-dione is CN1C(=O)C(=O)c2cc(Br)ccc21.
What is the InChIKey of 5-bromo-1-methylindole-2,3-dione?
The InChIKey is GEEDYJPPYNIZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO2/c1-11-7-3-2-5(10)4-6(7)8(12)9(11)13/h2-4H,1H3.
What are the key properties of 5-bromo-1-methylindole-2,3-dione?
5-bromo-1-methylindole-2,3-dione has a molecular weight of 240.06 g/mol, XLogP of 1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methylindole-2,3-dione is sourced from PubChem (CID 16357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).