5-bromo-6-fluoro-1-(2-methylprop-2-enyl)indole-2,3-dione

C12H9BrFNO2 — CID 61359301

IUPAC5-bromo-6-fluoro-1-(2-methylprop-2-enyl)indole-2,3-dione
SMILESC=C(C)CN1C(=O)C(=O)c2cc(Br)c(F)cc21
InChIInChI=1S/C12H9BrFNO2/c1-6(2)5-15-10-4-9(14)8(13)3-7(10)11(16)12(15)17/h3-4H,1,5H2,2H3
InChIKeyQHBMBNMCNVYJOD-UHFFFAOYSA-N
MW298.11 g/mol
LogP2.69
Rot. Bonds2

About 5-bromo-6-fluoro-1-(2-methylprop-2-enyl)indole-2,3-dione

5-bromo-6-fluoro-1-(2-methylprop-2-enyl)indole-2,3-dione (PubChem CID 61359301) has the molecular formula C12H9BrFNO2 and a molecular weight of 298.11 g/mol. Its IUPAC name is 5-bromo-6-fluoro-1-(2-methylprop-2-enyl)indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-6-fluoro-1-(2-methylprop-2-enyl)indole-2,3-dione
PubChem CID61359301
Molecular FormulaC12H9BrFNO2
Molecular Weight298.11 g/mol
Exact Mass296.98
IUPAC Name5-bromo-6-fluoro-1-(2-methylprop-2-enyl)indole-2,3-dione
SMILESC=C(C)CN1C(=O)C(=O)c2cc(Br)c(F)cc21
InChIInChI=1S/C12H9BrFNO2/c1-6(2)5-15-10-4-9(14)8(13)3-7(10)11(16)12(15)17/h3-4H,1,5H2,2H3
InChIKeyQHBMBNMCNVYJOD-UHFFFAOYSA-N
XLogP2.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.11
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-1-(2-methylprop-2-enyl)indole-2,3-dione?
The IUPAC name of 5-bromo-6-fluoro-1-(2-methylprop-2-enyl)indole-2,3-dione (CID 61359301) is 5-bromo-6-fluoro-1-(2-methylprop-2-enyl)indole-2,3-dione.
What is the SMILES notation for 5-bromo-6-fluoro-1-(2-methylprop-2-enyl)indole-2,3-dione?
The canonical SMILES for 5-bromo-6-fluoro-1-(2-methylprop-2-enyl)indole-2,3-dione is C=C(C)CN1C(=O)C(=O)c2cc(Br)c(F)cc21.
What is the InChIKey of 5-bromo-6-fluoro-1-(2-methylprop-2-enyl)indole-2,3-dione?
The InChIKey is QHBMBNMCNVYJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO2/c1-6(2)5-15-10-4-9(14)8(13)3-7(10)11(16)12(15)17/h3-4H,1,5H2,2H3.
What are the key properties of 5-bromo-6-fluoro-1-(2-methylprop-2-enyl)indole-2,3-dione?
5-bromo-6-fluoro-1-(2-methylprop-2-enyl)indole-2,3-dione has a molecular weight of 298.11 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-fluoro-1-(2-methylprop-2-enyl)indole-2,3-dione is sourced from PubChem (CID 61359301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).