2-[[2-(4-bromophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid

C22H13BrN2O5 — CID 1271230

IUPAC2-[[2-(4-bromophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1ccc2c(c1)C(=O)N(c1ccc(Br)cc1)C2=O
InChIInChI=1S/C22H13BrN2O5/c23-13-6-8-14(9-7-13)25-20(27)15-10-5-12(11-17(15)21(25)28)19(26)24-18-4-2-1-3-16(18)22(29)30/h1-11H,(H,24,26)(H,29,30)
InChIKeyDQZULIWREJGDLG-UHFFFAOYSA-N
MW465.26 g/mol
LogP4.20
Rot. Bonds4

About 2-[[2-(4-bromophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid

2-[[2-(4-bromophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid (PubChem CID 1271230) has the molecular formula C22H13BrN2O5 and a molecular weight of 465.26 g/mol. Its IUPAC name is 2-[[2-(4-bromophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(4-bromophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
PubChem CID1271230
Molecular FormulaC22H13BrN2O5
Molecular Weight465.26 g/mol
Exact Mass464.00
IUPAC Name2-[[2-(4-bromophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1ccc2c(c1)C(=O)N(c1ccc(Br)cc1)C2=O
InChIInChI=1S/C22H13BrN2O5/c23-13-6-8-14(9-7-13)25-20(27)15-10-5-12(11-17(15)21(25)28)19(26)24-18-4-2-1-3-16(18)22(29)30/h1-11H,(H,24,26)(H,29,30)
InChIKeyDQZULIWREJGDLG-UHFFFAOYSA-N
XLogP4.20
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.26
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[2-(4-bromophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[2-(4-bromophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid (CID 1271230) is 2-[[2-(4-bromophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(4-bromophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(4-bromophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid is O=C(Nc1ccccc1C(=O)O)c1ccc2c(c1)C(=O)N(c1ccc(Br)cc1)C2=O.
What is the InChIKey of 2-[[2-(4-bromophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The InChIKey is DQZULIWREJGDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrN2O5/c23-13-6-8-14(9-7-13)25-20(27)15-10-5-12(11-17(15)21(25)28)19(26)24-18-4-2-1-3-16(18)22(29)30/h1-11H,(H,24,26)(H,29,30).
What are the key properties of 2-[[2-(4-bromophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
2-[[2-(4-bromophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid has a molecular weight of 465.26 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 1271230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).