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

C18H15BrN2O4 — CID 43860790

IUPAC2-[4-[3-(2-bromoanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(N2C(=O)CC(Nc3ccccc3Br)C2=O)cc1
InChIInChI=1S/C18H15BrN2O4/c19-13-3-1-2-4-14(13)20-15-10-16(22)21(18(15)25)12-7-5-11(6-8-12)9-17(23)24/h1-8,15,20H,9-10H2,(H,23,24)
InChIKeyFFZMMRPDYPHRIQ-UHFFFAOYSA-N
MW403.23 g/mol
LogP2.82
Rot. Bonds5

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

2-[4-[3-(2-bromoanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (PubChem CID 43860790) has the molecular formula C18H15BrN2O4 and a molecular weight of 403.23 g/mol. Its IUPAC name is 2-[4-[3-(2-bromoanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(2-bromoanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
PubChem CID43860790
Molecular FormulaC18H15BrN2O4
Molecular Weight403.23 g/mol
Exact Mass402.02
IUPAC Name2-[4-[3-(2-bromoanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(N2C(=O)CC(Nc3ccccc3Br)C2=O)cc1
InChIInChI=1S/C18H15BrN2O4/c19-13-3-1-2-4-14(13)20-15-10-16(22)21(18(15)25)12-7-5-11(6-8-12)9-17(23)24/h1-8,15,20H,9-10H2,(H,23,24)
InChIKeyFFZMMRPDYPHRIQ-UHFFFAOYSA-N
XLogP2.82
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 43827298
2-[4-[3-(2,6-dichloroanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 43860803
(3R)-3-(2-bromoanilino)-1-(2-bromophenyl)pyrrolidine-2,5-dione
CID 51860323
2-[4-[3-(2-hydroxy-4-nitroanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 43860776
2-[4-[[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetic acid
CID 4852443
(3S)-1-(4-ethylphenyl)-3-(2-fluoroanilino)pyrrolidine-2,5-dione
CID 51860070
2-[4-[[1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetic acid
CID 4855046
2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid
CID 54905077
[2-[[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]amino]phenyl] benzoate
CID 98554295
4-[2,5-dioxo-3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]benzoic acid
CID 43860704
(3S)-3-(2-ethoxyanilino)-1-(4-ethylphenyl)pyrrolidine-2,5-dione
CID 51860069
2-[4-[[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]phenyl]acetic acid
CID 18775533

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-bromoanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-(2-bromoanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (CID 43860790) is 2-[4-[3-(2-bromoanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-(2-bromoanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-(2-bromoanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is O=C(O)Cc1ccc(N2C(=O)CC(Nc3ccccc3Br)C2=O)cc1.
What is the InChIKey of 2-[4-[3-(2-bromoanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
The InChIKey is FFZMMRPDYPHRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O4/c19-13-3-1-2-4-14(13)20-15-10-16(22)21(18(15)25)12-7-5-11(6-8-12)9-17(23)24/h1-8,15,20H,9-10H2,(H,23,24).
What are the key properties of 2-[4-[3-(2-bromoanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
2-[4-[3-(2-bromoanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid has a molecular weight of 403.23 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-bromoanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is sourced from PubChem (CID 43860790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).