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

C15H16BrN3O4 — CID 18706487

IUPAC[1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)OC1CCN(Cc2cc(Br)cc3[nH]c(=O)c(=O)[nH]c23)C1
InChIInChI=1S/C15H16BrN3O4/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)
InChIKeyLCQKZJLWOJOOSV-UHFFFAOYSA-N
MW382.21 g/mol
LogP1.12
Rot. Bonds3

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

[1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrrolidin-3-yl] acetate (PubChem CID 18706487) has the molecular formula C15H16BrN3O4 and a molecular weight of 382.21 g/mol. Its IUPAC name is [1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrrolidin-3-yl] acetate
PubChem CID18706487
Molecular FormulaC15H16BrN3O4
Molecular Weight382.21 g/mol
Exact Mass381.03
IUPAC Name[1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)OC1CCN(Cc2cc(Br)cc3[nH]c(=O)c(=O)[nH]c23)C1
InChIInChI=1S/C15H16BrN3O4/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)
InChIKeyLCQKZJLWOJOOSV-UHFFFAOYSA-N
XLogP1.12
TPSA95.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.21
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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?
The IUPAC name of [1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrrolidin-3-yl] acetate (CID 18706487) is [1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrrolidin-3-yl] acetate is 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?
The InChIKey is LCQKZJLWOJOOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O4/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).
What are the key properties of [1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrrolidin-3-yl] acetate?
[1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrrolidin-3-yl] acetate has a molecular weight of 382.21 g/mol, XLogP of 1.12, 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 is sourced from PubChem (CID 18706487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).