[1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrrolidin-3-yl] acetate;hydrobromide

C15H17Br2N3O4 — CID 18706486

IUPAC[1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrrolidin-3-yl] acetate;hydrobromide
SMILESBr.CC(=O)OC1CCN(Cc2cc(Br)cc3[nH]c(=O)c(=O)[nH]c23)C1
InChIInChI=1S/C15H16BrN3O4.BrH/c1-8(20)23-11-2-3-19(7-11)6-9-4-10(16)5-12-13(9)18-15(22)14(21)17-12;/h4-5,11H,2-3,6-7H2,1H3,(H,17,21)(H,18,22);1H
InChIKeyYLDJEIVGOGHMAR-UHFFFAOYSA-N
MW463.13 g/mol
LogP1.69
Rot. Bonds3

About [1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrrolidin-3-yl] acetate;hydrobromide

[1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrrolidin-3-yl] acetate;hydrobromide (PubChem CID 18706486) has the molecular formula C15H17Br2N3O4 and a molecular weight of 463.13 g/mol. Its IUPAC name is [1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrrolidin-3-yl] acetate;hydrobromide.

Molecular Properties

Compound Name[1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrrolidin-3-yl] acetate;hydrobromide
PubChem CID18706486
Molecular FormulaC15H17Br2N3O4
Molecular Weight463.13 g/mol
Exact Mass460.96
IUPAC Name[1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrrolidin-3-yl] acetate;hydrobromide
SMILESBr.CC(=O)OC1CCN(Cc2cc(Br)cc3[nH]c(=O)c(=O)[nH]c23)C1
InChIInChI=1S/C15H16BrN3O4.BrH/c1-8(20)23-11-2-3-19(7-11)6-9-4-10(16)5-12-13(9)18-15(22)14(21)17-12;/h4-5,11H,2-3,6-7H2,1H3,(H,17,21)(H,18,22);1H
InChIKeyYLDJEIVGOGHMAR-UHFFFAOYSA-N
XLogP1.69
TPSA95.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.13
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrrolidin-3-yl] acetate;hydrobromide 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 [1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrrolidin-3-yl] acetate;hydrobromide?
The IUPAC name of [1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrrolidin-3-yl] acetate;hydrobromide (CID 18706486) is [1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrrolidin-3-yl] acetate;hydrobromide.
What is the SMILES notation for [1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrrolidin-3-yl] acetate;hydrobromide?
The canonical SMILES for [1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrrolidin-3-yl] acetate;hydrobromide is Br.CC(=O)OC1CCN(Cc2cc(Br)cc3[nH]c(=O)c(=O)[nH]c23)C1.
What is the InChIKey of [1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrrolidin-3-yl] acetate;hydrobromide?
The InChIKey is YLDJEIVGOGHMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O4.BrH/c1-8(20)23-11-2-3-19(7-11)6-9-4-10(16)5-12-13(9)18-15(22)14(21)17-12;/h4-5,11H,2-3,6-7H2,1H3,(H,17,21)(H,18,22);1H.
What are the key properties of [1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrrolidin-3-yl] acetate;hydrobromide?
[1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrrolidin-3-yl] acetate;hydrobromide has a molecular weight of 463.13 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrrolidin-3-yl] acetate;hydrobromide is sourced from PubChem (CID 18706486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).