7-bromo-1-but-2-enyl-5-fluoroindole-2,3-dione

C12H9BrFNO2 — CID 61357103

IUPAC7-bromo-1-but-2-enyl-5-fluoroindole-2,3-dione
SMILESCC=CCN1C(=O)C(=O)c2cc(F)cc(Br)c21
InChIInChI=1S/C12H9BrFNO2/c1-2-3-4-15-10-8(11(16)12(15)17)5-7(14)6-9(10)13/h2-3,5-6H,4H2,1H3
InChIKeyCYWGFLXQSDFQNG-UHFFFAOYSA-N
MW298.11 g/mol
LogP2.69
Rot. Bonds2

About 7-bromo-1-but-2-enyl-5-fluoroindole-2,3-dione

7-bromo-1-but-2-enyl-5-fluoroindole-2,3-dione (PubChem CID 61357103) has the molecular formula C12H9BrFNO2 and a molecular weight of 298.11 g/mol. Its IUPAC name is 7-bromo-1-but-2-enyl-5-fluoroindole-2,3-dione.

Molecular Properties

Compound Name7-bromo-1-but-2-enyl-5-fluoroindole-2,3-dione
PubChem CID61357103
Molecular FormulaC12H9BrFNO2
Molecular Weight298.11 g/mol
Exact Mass296.98
IUPAC Name7-bromo-1-but-2-enyl-5-fluoroindole-2,3-dione
SMILESCC=CCN1C(=O)C(=O)c2cc(F)cc(Br)c21
InChIInChI=1S/C12H9BrFNO2/c1-2-3-4-15-10-8(11(16)12(15)17)5-7(14)6-9(10)13/h2-3,5-6H,4H2,1H3
InChIKeyCYWGFLXQSDFQNG-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 7-bromo-1-but-2-enyl-5-fluoroindole-2,3-dione?
The IUPAC name of 7-bromo-1-but-2-enyl-5-fluoroindole-2,3-dione (CID 61357103) is 7-bromo-1-but-2-enyl-5-fluoroindole-2,3-dione.
What is the SMILES notation for 7-bromo-1-but-2-enyl-5-fluoroindole-2,3-dione?
The canonical SMILES for 7-bromo-1-but-2-enyl-5-fluoroindole-2,3-dione is CC=CCN1C(=O)C(=O)c2cc(F)cc(Br)c21.
What is the InChIKey of 7-bromo-1-but-2-enyl-5-fluoroindole-2,3-dione?
The InChIKey is CYWGFLXQSDFQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO2/c1-2-3-4-15-10-8(11(16)12(15)17)5-7(14)6-9(10)13/h2-3,5-6H,4H2,1H3.
What are the key properties of 7-bromo-1-but-2-enyl-5-fluoroindole-2,3-dione?
7-bromo-1-but-2-enyl-5-fluoroindole-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 7-bromo-1-but-2-enyl-5-fluoroindole-2,3-dione is sourced from PubChem (CID 61357103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).