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

C12H10BrNO4 — CID 82095143

IUPAC2-[3-(4-bromophenyl)-2,5-dioxopyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)CC(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C12H10BrNO4/c13-8-3-1-7(2-4-8)9-5-10(15)14(12(9)18)6-11(16)17/h1-4,9H,5-6H2,(H,16,17)
InChIKeyNKCZKSJHLDEAOD-UHFFFAOYSA-N
MW312.12 g/mol
LogP1.38
Rot. Bonds3

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

2-[3-(4-bromophenyl)-2,5-dioxopyrrolidin-1-yl]acetic acid (PubChem CID 82095143) has the molecular formula C12H10BrNO4 and a molecular weight of 312.12 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-2,5-dioxopyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-2,5-dioxopyrrolidin-1-yl]acetic acid
PubChem CID82095143
Molecular FormulaC12H10BrNO4
Molecular Weight312.12 g/mol
Exact Mass310.98
IUPAC Name2-[3-(4-bromophenyl)-2,5-dioxopyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)CC(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C12H10BrNO4/c13-8-3-1-7(2-4-8)9-5-10(15)14(12(9)18)6-11(16)17/h1-4,9H,5-6H2,(H,16,17)
InChIKeyNKCZKSJHLDEAOD-UHFFFAOYSA-N
XLogP1.38
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 51.38
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-[3-(4-bromophenyl)-2,5-dioxopyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[3-(4-bromophenyl)-2,5-dioxopyrrolidin-1-yl]acetic acid (CID 82095143) is 2-[3-(4-bromophenyl)-2,5-dioxopyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-bromophenyl)-2,5-dioxopyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-(4-bromophenyl)-2,5-dioxopyrrolidin-1-yl]acetic acid is O=C(O)CN1C(=O)CC(c2ccc(Br)cc2)C1=O.
What is the InChIKey of 2-[3-(4-bromophenyl)-2,5-dioxopyrrolidin-1-yl]acetic acid?
The InChIKey is NKCZKSJHLDEAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO4/c13-8-3-1-7(2-4-8)9-5-10(15)14(12(9)18)6-11(16)17/h1-4,9H,5-6H2,(H,16,17).
What are the key properties of 2-[3-(4-bromophenyl)-2,5-dioxopyrrolidin-1-yl]acetic acid?
2-[3-(4-bromophenyl)-2,5-dioxopyrrolidin-1-yl]acetic acid has a molecular weight of 312.12 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)-2,5-dioxopyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 82095143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).