2-(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-2-methoxyacetic acid

C11H9BrN2O5 — CID 152625516

IUPAC2-(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-2-methoxyacetic acid
SMILESCOC(C(=O)O)c1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C11H9BrN2O5/c1-19-8(11(17)18)5-2-4(12)3-6-7(5)14-10(16)9(15)13-6/h2-3,8H,1H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyZCKWAJSJWXKFDI-UHFFFAOYSA-N
MW329.11 g/mol
LogP0.75
Rot. Bonds3

About 2-(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-2-methoxyacetic acid

2-(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-2-methoxyacetic acid (PubChem CID 152625516) has the molecular formula C11H9BrN2O5 and a molecular weight of 329.11 g/mol. Its IUPAC name is 2-(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-2-methoxyacetic acid.

Molecular Properties

Compound Name2-(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-2-methoxyacetic acid
PubChem CID152625516
Molecular FormulaC11H9BrN2O5
Molecular Weight329.11 g/mol
Exact Mass327.97
IUPAC Name2-(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-2-methoxyacetic acid
SMILESCOC(C(=O)O)c1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C11H9BrN2O5/c1-19-8(11(17)18)5-2-4(12)3-6-7(5)14-10(16)9(15)13-6/h2-3,8H,1H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyZCKWAJSJWXKFDI-UHFFFAOYSA-N
XLogP0.75
TPSA112.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.11
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-2-methoxyacetic acid?
The IUPAC name of 2-(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-2-methoxyacetic acid (CID 152625516) is 2-(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-2-methoxyacetic acid.
What is the SMILES notation for 2-(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-2-methoxyacetic acid?
The canonical SMILES for 2-(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-2-methoxyacetic acid is COC(C(=O)O)c1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12.
What is the InChIKey of 2-(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-2-methoxyacetic acid?
The InChIKey is ZCKWAJSJWXKFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O5/c1-19-8(11(17)18)5-2-4(12)3-6-7(5)14-10(16)9(15)13-6/h2-3,8H,1H3,(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 2-(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-2-methoxyacetic acid?
2-(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-2-methoxyacetic acid has a molecular weight of 329.11 g/mol, XLogP of 0.75, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-2-methoxyacetic acid is sourced from PubChem (CID 152625516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).