5-bromo-1-(4-chlorobut-2-enyl)-6-fluoroindole-2,3-dione

C12H8BrClFNO2 — CID 77051204

IUPAC5-bromo-1-(4-chlorobut-2-enyl)-6-fluoroindole-2,3-dione
SMILESO=C1C(=O)N(CC=CCCl)c2cc(F)c(Br)cc21
InChIInChI=1S/C12H8BrClFNO2/c13-8-5-7-10(6-9(8)15)16(4-2-1-3-14)12(18)11(7)17/h1-2,5-6H,3-4H2
InChIKeyNOSCWNRETHNJAZ-UHFFFAOYSA-N
MW332.56 g/mol
LogP2.91
Rot. Bonds3

About 5-bromo-1-(4-chlorobut-2-enyl)-6-fluoroindole-2,3-dione

5-bromo-1-(4-chlorobut-2-enyl)-6-fluoroindole-2,3-dione (PubChem CID 77051204) has the molecular formula C12H8BrClFNO2 and a molecular weight of 332.56 g/mol. Its IUPAC name is 5-bromo-1-(4-chlorobut-2-enyl)-6-fluoroindole-2,3-dione.

Molecular Properties

Compound Name5-bromo-1-(4-chlorobut-2-enyl)-6-fluoroindole-2,3-dione
PubChem CID77051204
Molecular FormulaC12H8BrClFNO2
Molecular Weight332.56 g/mol
Exact Mass330.94
IUPAC Name5-bromo-1-(4-chlorobut-2-enyl)-6-fluoroindole-2,3-dione
SMILESO=C1C(=O)N(CC=CCCl)c2cc(F)c(Br)cc21
InChIInChI=1S/C12H8BrClFNO2/c13-8-5-7-10(6-9(8)15)16(4-2-1-3-14)12(18)11(7)17/h1-2,5-6H,3-4H2
InChIKeyNOSCWNRETHNJAZ-UHFFFAOYSA-N
XLogP2.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.56
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-1-(4-chlorobut-2-enyl)-6-fluoroindole-2,3-dione?
The IUPAC name of 5-bromo-1-(4-chlorobut-2-enyl)-6-fluoroindole-2,3-dione (CID 77051204) is 5-bromo-1-(4-chlorobut-2-enyl)-6-fluoroindole-2,3-dione.
What is the SMILES notation for 5-bromo-1-(4-chlorobut-2-enyl)-6-fluoroindole-2,3-dione?
The canonical SMILES for 5-bromo-1-(4-chlorobut-2-enyl)-6-fluoroindole-2,3-dione is O=C1C(=O)N(CC=CCCl)c2cc(F)c(Br)cc21.
What is the InChIKey of 5-bromo-1-(4-chlorobut-2-enyl)-6-fluoroindole-2,3-dione?
The InChIKey is NOSCWNRETHNJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClFNO2/c13-8-5-7-10(6-9(8)15)16(4-2-1-3-14)12(18)11(7)17/h1-2,5-6H,3-4H2.
What are the key properties of 5-bromo-1-(4-chlorobut-2-enyl)-6-fluoroindole-2,3-dione?
5-bromo-1-(4-chlorobut-2-enyl)-6-fluoroindole-2,3-dione has a molecular weight of 332.56 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(4-chlorobut-2-enyl)-6-fluoroindole-2,3-dione is sourced from PubChem (CID 77051204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).