2-(2,5-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylic acid

C15H7Cl2NO4 — CID 690221

IUPAC2-(2,5-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1cc(Cl)ccc1Cl)C2=O
InChIInChI=1S/C15H7Cl2NO4/c16-8-2-4-11(17)12(6-8)18-13(19)9-3-1-7(15(21)22)5-10(9)14(18)20/h1-6H,(H,21,22)
InChIKeyRPULTEWMPQHULS-UHFFFAOYSA-N
MW336.13 g/mol
LogP3.49
Rot. Bonds2

About 2-(2,5-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylic acid

2-(2,5-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 690221) has the molecular formula C15H7Cl2NO4 and a molecular weight of 336.13 g/mol. Its IUPAC name is 2-(2,5-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2,5-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID690221
Molecular FormulaC15H7Cl2NO4
Molecular Weight336.13 g/mol
Exact Mass334.98
IUPAC Name2-(2,5-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1cc(Cl)ccc1Cl)C2=O
InChIInChI=1S/C15H7Cl2NO4/c16-8-2-4-11(17)12(6-8)18-13(19)9-3-1-7(15(21)22)5-10(9)14(18)20/h1-6H,(H,21,22)
InChIKeyRPULTEWMPQHULS-UHFFFAOYSA-N
XLogP3.49
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.13
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-(2,5-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylic acid (CID 690221) is 2-(2,5-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(2,5-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-(2,5-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(c1cc(Cl)ccc1Cl)C2=O.
What is the InChIKey of 2-(2,5-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is RPULTEWMPQHULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Cl2NO4/c16-8-2-4-11(17)12(6-8)18-13(19)9-3-1-7(15(21)22)5-10(9)14(18)20/h1-6H,(H,21,22).
What are the key properties of 2-(2,5-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylic acid?
2-(2,5-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 336.13 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 690221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).