1-(4-chlorobut-2-enyl)-5,7-difluoroindole-2,3-dione

C12H8ClF2NO2 — CID 77051100

IUPAC1-(4-chlorobut-2-enyl)-5,7-difluoroindole-2,3-dione
SMILESO=C1C(=O)N(CC=CCCl)c2c(F)cc(F)cc21
InChIInChI=1S/C12H8ClF2NO2/c13-3-1-2-4-16-10-8(11(17)12(16)18)5-7(14)6-9(10)15/h1-2,5-6H,3-4H2
InChIKeyGMEKPQGMFHUPIV-UHFFFAOYSA-N
MW271.65 g/mol
LogP2.29
Rot. Bonds3

About 1-(4-chlorobut-2-enyl)-5,7-difluoroindole-2,3-dione

1-(4-chlorobut-2-enyl)-5,7-difluoroindole-2,3-dione (PubChem CID 77051100) has the molecular formula C12H8ClF2NO2 and a molecular weight of 271.65 g/mol. Its IUPAC name is 1-(4-chlorobut-2-enyl)-5,7-difluoroindole-2,3-dione.

Molecular Properties

Compound Name1-(4-chlorobut-2-enyl)-5,7-difluoroindole-2,3-dione
PubChem CID77051100
Molecular FormulaC12H8ClF2NO2
Molecular Weight271.65 g/mol
Exact Mass271.02
IUPAC Name1-(4-chlorobut-2-enyl)-5,7-difluoroindole-2,3-dione
SMILESO=C1C(=O)N(CC=CCCl)c2c(F)cc(F)cc21
InChIInChI=1S/C12H8ClF2NO2/c13-3-1-2-4-16-10-8(11(17)12(16)18)5-7(14)6-9(10)15/h1-2,5-6H,3-4H2
InChIKeyGMEKPQGMFHUPIV-UHFFFAOYSA-N
XLogP2.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.65
LogP ≤ 52.29
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 1-(4-chlorobut-2-enyl)-5,7-difluoroindole-2,3-dione?
The IUPAC name of 1-(4-chlorobut-2-enyl)-5,7-difluoroindole-2,3-dione (CID 77051100) is 1-(4-chlorobut-2-enyl)-5,7-difluoroindole-2,3-dione.
What is the SMILES notation for 1-(4-chlorobut-2-enyl)-5,7-difluoroindole-2,3-dione?
The canonical SMILES for 1-(4-chlorobut-2-enyl)-5,7-difluoroindole-2,3-dione is O=C1C(=O)N(CC=CCCl)c2c(F)cc(F)cc21.
What is the InChIKey of 1-(4-chlorobut-2-enyl)-5,7-difluoroindole-2,3-dione?
The InChIKey is GMEKPQGMFHUPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF2NO2/c13-3-1-2-4-16-10-8(11(17)12(16)18)5-7(14)6-9(10)15/h1-2,5-6H,3-4H2.
What are the key properties of 1-(4-chlorobut-2-enyl)-5,7-difluoroindole-2,3-dione?
1-(4-chlorobut-2-enyl)-5,7-difluoroindole-2,3-dione has a molecular weight of 271.65 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-2-enyl)-5,7-difluoroindole-2,3-dione is sourced from PubChem (CID 77051100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).