5-chloro-1-(4-chlorobut-2-enyl)indole-2,3-dione

C12H9Cl2NO2 — CID 77051425

IUPAC5-chloro-1-(4-chlorobut-2-enyl)indole-2,3-dione
SMILESO=C1C(=O)N(CC=CCCl)c2ccc(Cl)cc21
InChIInChI=1S/C12H9Cl2NO2/c13-5-1-2-6-15-10-4-3-8(14)7-9(10)11(16)12(15)17/h1-4,7H,5-6H2
InChIKeyOSXFIXHNMHOIGQ-UHFFFAOYSA-N
MW270.12 g/mol
LogP2.66
Rot. Bonds3

About 5-chloro-1-(4-chlorobut-2-enyl)indole-2,3-dione

5-chloro-1-(4-chlorobut-2-enyl)indole-2,3-dione (PubChem CID 77051425) has the molecular formula C12H9Cl2NO2 and a molecular weight of 270.12 g/mol. Its IUPAC name is 5-chloro-1-(4-chlorobut-2-enyl)indole-2,3-dione.

Molecular Properties

Compound Name5-chloro-1-(4-chlorobut-2-enyl)indole-2,3-dione
PubChem CID77051425
Molecular FormulaC12H9Cl2NO2
Molecular Weight270.12 g/mol
Exact Mass269.00
IUPAC Name5-chloro-1-(4-chlorobut-2-enyl)indole-2,3-dione
SMILESO=C1C(=O)N(CC=CCCl)c2ccc(Cl)cc21
InChIInChI=1S/C12H9Cl2NO2/c13-5-1-2-6-15-10-4-3-8(14)7-9(10)11(16)12(15)17/h1-4,7H,5-6H2
InChIKeyOSXFIXHNMHOIGQ-UHFFFAOYSA-N
XLogP2.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.12
LogP ≤ 52.66
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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Related Compounds

5-chloro-1-[(E)-3-chloroprop-2-enyl]indole-2,3-dione
CID 103826042
4-(5-chloro-2,3-dioxoindol-1-yl)but-2-enoic acid
CID 76940515
5-chloro-1-(2-chloroethyl)indole-2,3-dione
CID 12634820
5-chloro-1-[[4-[(5-chloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl]indole-2,3-dione
CID 139227622
5-bromo-1-(4-chlorobut-2-enyl)-6-fluoroindole-2,3-dione
CID 77051204
5-chloro-1-(2-fluoroethyl)indole-2,3-dione
CID 80694760
1-but-2-enyl-6-chloroindole-2,3-dione
CID 61356254
5-chloro-1-(2-ethylbutyl)indole-2,3-dione
CID 82928521
1-(4-chlorobut-2-enyl)-5,7-difluoroindole-2,3-dione
CID 77051100
5-chloro-1-(2-propan-2-ylsulfonylethyl)indole-2,3-dione
CID 106726035
3-(5-chloro-2,3-dioxoindol-1-yl)-N-methylpropanamide
CID 62325353
5-chloro-1-[3-(2,4-dichlorophenoxy)propyl]indole-2,3-dione
CID 9196252

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(4-chlorobut-2-enyl)indole-2,3-dione?
The IUPAC name of 5-chloro-1-(4-chlorobut-2-enyl)indole-2,3-dione (CID 77051425) is 5-chloro-1-(4-chlorobut-2-enyl)indole-2,3-dione.
What is the SMILES notation for 5-chloro-1-(4-chlorobut-2-enyl)indole-2,3-dione?
The canonical SMILES for 5-chloro-1-(4-chlorobut-2-enyl)indole-2,3-dione is O=C1C(=O)N(CC=CCCl)c2ccc(Cl)cc21.
What is the InChIKey of 5-chloro-1-(4-chlorobut-2-enyl)indole-2,3-dione?
The InChIKey is OSXFIXHNMHOIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NO2/c13-5-1-2-6-15-10-4-3-8(14)7-9(10)11(16)12(15)17/h1-4,7H,5-6H2.
What are the key properties of 5-chloro-1-(4-chlorobut-2-enyl)indole-2,3-dione?
5-chloro-1-(4-chlorobut-2-enyl)indole-2,3-dione has a molecular weight of 270.12 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(4-chlorobut-2-enyl)indole-2,3-dione is sourced from PubChem (CID 77051425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).