5-bromo-1H-indole-2,3-dione

C8H4BrNO2 — CID 6889

IUPAC5-bromo-1H-indole-2,3-dione
SMILESO=C1Nc2ccc(Br)cc2C1=O
InChIInChI=1S/C8H4BrNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)
InChIKeyMBVCESWADCIXJN-UHFFFAOYSA-N
MW226.03 g/mol
LogP1.58
Rot. Bonds

About 5-bromo-1H-indole-2,3-dione

5-bromo-1H-indole-2,3-dione (PubChem CID 6889) has the molecular formula C8H4BrNO2 and a molecular weight of 226.03 g/mol. Its IUPAC name is 5-bromo-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-1H-indole-2,3-dione
PubChem CID6889
Molecular FormulaC8H4BrNO2
Molecular Weight226.03 g/mol
Exact Mass224.94
IUPAC Name5-bromo-1H-indole-2,3-dione
SMILESO=C1Nc2ccc(Br)cc2C1=O
InChIInChI=1S/C8H4BrNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)
InChIKeyMBVCESWADCIXJN-UHFFFAOYSA-N
XLogP1.58
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.03
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Isatin
CID 7054
Acetylisatin
CID 11321
7-Methylisatin
CID 14313
5-Methylisatin
CID 11840
7-bromo-5-methyl-2,3-dihydro-1H-indole-2,3-dione
CID 611621
1-((4-bromophenyl)methyl)-2,3-dihydro-1H-indole-2,3-dione
CID 3008304
5-Iodoisatin
CID 88695
5-Bromo-1-methylisatin
CID 16357
1-Benzyl-5-bromoisatin
CID 54357
6-bromo-5-methyl-1H-indole-2,3-dione
CID 1718647
5-Bromo-1-(2-methyl-2-propen-1-yl)-1H-indole-2,3-dione
CID 1755771
5-Fluoroisatin
CID 236566

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-indole-2,3-dione?
The IUPAC name of 5-bromo-1H-indole-2,3-dione (CID 6889) is 5-bromo-1H-indole-2,3-dione.
What is the SMILES notation for 5-bromo-1H-indole-2,3-dione?
The canonical SMILES for 5-bromo-1H-indole-2,3-dione is O=C1Nc2ccc(Br)cc2C1=O.
What is the InChIKey of 5-bromo-1H-indole-2,3-dione?
The InChIKey is MBVCESWADCIXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12).
What are the key properties of 5-bromo-1H-indole-2,3-dione?
5-bromo-1H-indole-2,3-dione has a molecular weight of 226.03 g/mol, XLogP of 1.58, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-indole-2,3-dione is sourced from PubChem (CID 6889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).