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

C8H4BrNO2 — CID 4500012

IUPAC4-bromo-1H-indole-2,3-dione
SMILESO=C1Nc2cccc(Br)c2C1=O
InChIInChI=1S/C8H4BrNO2/c9-4-2-1-3-5-6(4)7(11)8(12)10-5/h1-3H,(H,10,11,12)
InChIKeyITRAKBJPMLKWIW-UHFFFAOYSA-N
MW226.03 g/mol
LogP1.58
Rot. Bonds

About 4-bromo-1H-indole-2,3-dione

4-bromo-1H-indole-2,3-dione (PubChem CID 4500012) has the molecular formula C8H4BrNO2 and a molecular weight of 226.03 g/mol. Its IUPAC name is 4-bromo-1H-indole-2,3-dione.

Molecular Properties

Compound Name4-bromo-1H-indole-2,3-dione
PubChem CID4500012
Molecular FormulaC8H4BrNO2
Molecular Weight226.03 g/mol
Exact Mass224.94
IUPAC Name4-bromo-1H-indole-2,3-dione
SMILESO=C1Nc2cccc(Br)c2C1=O
InChIInChI=1S/C8H4BrNO2/c9-4-2-1-3-5-6(4)7(11)8(12)10-5/h1-3H,(H,10,11,12)
InChIKeyITRAKBJPMLKWIW-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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1H-indole-2,3-dione?
The IUPAC name of 4-bromo-1H-indole-2,3-dione (CID 4500012) is 4-bromo-1H-indole-2,3-dione.
What is the SMILES notation for 4-bromo-1H-indole-2,3-dione?
The canonical SMILES for 4-bromo-1H-indole-2,3-dione is O=C1Nc2cccc(Br)c2C1=O.
What is the InChIKey of 4-bromo-1H-indole-2,3-dione?
The InChIKey is ITRAKBJPMLKWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrNO2/c9-4-2-1-3-5-6(4)7(11)8(12)10-5/h1-3H,(H,10,11,12).
What are the key properties of 4-bromo-1H-indole-2,3-dione?
4-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 4-bromo-1H-indole-2,3-dione is sourced from PubChem (CID 4500012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).