4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoic acid

C15H7Cl2NO4 — CID 767467

IUPAC4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1
InChIInChI=1S/C15H7Cl2NO4/c16-11-5-9-10(6-12(11)17)14(20)18(13(9)19)8-3-1-7(2-4-8)15(21)22/h1-6H,(H,21,22)
InChIKeyYNOBZDKRXIQORN-UHFFFAOYSA-N
MW336.13 g/mol
LogP3.49
Rot. Bonds2

About 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoic acid

4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoic acid (PubChem CID 767467) has the molecular formula C15H7Cl2NO4 and a molecular weight of 336.13 g/mol. Its IUPAC name is 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoic acid
PubChem CID767467
Molecular FormulaC15H7Cl2NO4
Molecular Weight336.13 g/mol
Exact Mass334.98
IUPAC Name4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1
InChIInChI=1S/C15H7Cl2NO4/c16-11-5-9-10(6-12(11)17)14(20)18(13(9)19)8-3-1-7(2-4-8)15(21)22/h1-6H,(H,21,22)
InChIKeyYNOBZDKRXIQORN-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 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoic acid?
The IUPAC name of 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoic acid (CID 767467) is 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoic acid.
What is the SMILES notation for 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoic acid?
The canonical SMILES for 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoic acid is O=C(O)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1.
What is the InChIKey of 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoic acid?
The InChIKey is YNOBZDKRXIQORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Cl2NO4/c16-11-5-9-10(6-12(11)17)14(20)18(13(9)19)8-3-1-7(2-4-8)15(21)22/h1-6H,(H,21,22).
What are the key properties of 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoic acid?
4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoic 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 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoic acid is sourced from PubChem (CID 767467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).