3-[3-(4-bromoanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid

C17H13BrN2O4 — CID 43844269

IUPAC3-[3-(4-bromoanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)CC(Nc3ccc(Br)cc3)C2=O)c1
InChIInChI=1S/C17H13BrN2O4/c18-11-4-6-12(7-5-11)19-14-9-15(21)20(16(14)22)13-3-1-2-10(8-13)17(23)24/h1-8,14,19H,9H2,(H,23,24)
InChIKeyIQQGEJLMKGAYTH-UHFFFAOYSA-N
MW389.21 g/mol
LogP2.89
Rot. Bonds4

About 3-[3-(4-bromoanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid

3-[3-(4-bromoanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 43844269) has the molecular formula C17H13BrN2O4 and a molecular weight of 389.21 g/mol. Its IUPAC name is 3-[3-(4-bromoanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(4-bromoanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID43844269
Molecular FormulaC17H13BrN2O4
Molecular Weight389.21 g/mol
Exact Mass388.01
IUPAC Name3-[3-(4-bromoanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)CC(Nc3ccc(Br)cc3)C2=O)c1
InChIInChI=1S/C17H13BrN2O4/c18-11-4-6-12(7-5-11)19-14-9-15(21)20(16(14)22)13-3-1-2-10(8-13)17(23)24/h1-8,14,19H,9H2,(H,23,24)
InChIKeyIQQGEJLMKGAYTH-UHFFFAOYSA-N
XLogP2.89
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromoanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 3-[3-(4-bromoanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 43844269) is 3-[3-(4-bromoanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-(4-bromoanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 3-[3-(4-bromoanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid is O=C(O)c1cccc(N2C(=O)CC(Nc3ccc(Br)cc3)C2=O)c1.
What is the InChIKey of 3-[3-(4-bromoanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is IQQGEJLMKGAYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O4/c18-11-4-6-12(7-5-11)19-14-9-15(21)20(16(14)22)13-3-1-2-10(8-13)17(23)24/h1-8,14,19H,9H2,(H,23,24).
What are the key properties of 3-[3-(4-bromoanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
3-[3-(4-bromoanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 389.21 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromoanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 43844269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).