5,6-dichloroindole-1-carboxylic acid

C9H5Cl2NO2 — CID 69269176

IUPAC5,6-dichloroindole-1-carboxylic acid
SMILESO=C(O)n1ccc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C9H5Cl2NO2/c10-6-3-5-1-2-12(9(13)14)8(5)4-7(6)11/h1-4H,(H,13,14)
InChIKeyKPNYESPPQLUGJI-UHFFFAOYSA-N
MW230.05 g/mol
LogP3.47
Rot. Bonds

About 5,6-dichloroindole-1-carboxylic acid

5,6-dichloroindole-1-carboxylic acid (PubChem CID 69269176) has the molecular formula C9H5Cl2NO2 and a molecular weight of 230.05 g/mol. Its IUPAC name is 5,6-dichloroindole-1-carboxylic acid.

Molecular Properties

Compound Name5,6-dichloroindole-1-carboxylic acid
PubChem CID69269176
Molecular FormulaC9H5Cl2NO2
Molecular Weight230.05 g/mol
Exact Mass228.97
IUPAC Name5,6-dichloroindole-1-carboxylic acid
SMILESO=C(O)n1ccc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C9H5Cl2NO2/c10-6-3-5-1-2-12(9(13)14)8(5)4-7(6)11/h1-4H,(H,13,14)
InChIKeyKPNYESPPQLUGJI-UHFFFAOYSA-N
XLogP3.47
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.05
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloroindole-1-carboxylic acid?
The IUPAC name of 5,6-dichloroindole-1-carboxylic acid (CID 69269176) is 5,6-dichloroindole-1-carboxylic acid.
What is the SMILES notation for 5,6-dichloroindole-1-carboxylic acid?
The canonical SMILES for 5,6-dichloroindole-1-carboxylic acid is O=C(O)n1ccc2cc(Cl)c(Cl)cc21.
What is the InChIKey of 5,6-dichloroindole-1-carboxylic acid?
The InChIKey is KPNYESPPQLUGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2NO2/c10-6-3-5-1-2-12(9(13)14)8(5)4-7(6)11/h1-4H,(H,13,14).
What are the key properties of 5,6-dichloroindole-1-carboxylic acid?
5,6-dichloroindole-1-carboxylic acid has a molecular weight of 230.05 g/mol, XLogP of 3.47, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloroindole-1-carboxylic acid is sourced from PubChem (CID 69269176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).