3-(2,3-dioxo-4H-quinoxalin-1-yl)propoxymethyl ethyl carbonate

C15H18N2O6 — CID 163261612

IUPAC3-(2,3-dioxo-4H-quinoxalin-1-yl)propoxymethyl ethyl carbonate
SMILESCCOC(=O)OCOCCCn1c(=O)c(=O)[nH]c2ccccc21
InChIInChI=1S/C15H18N2O6/c1-2-22-15(20)23-10-21-9-5-8-17-12-7-4-3-6-11(12)16-13(18)14(17)19/h3-4,6-7H,2,5,8-10H2,1H3,(H,16,18)
InChIKeyXPUYBXJLWWTFRJ-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.23
Rot. Bonds7

About 3-(2,3-dioxo-4H-quinoxalin-1-yl)propoxymethyl ethyl carbonate

3-(2,3-dioxo-4H-quinoxalin-1-yl)propoxymethyl ethyl carbonate (PubChem CID 163261612) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is 3-(2,3-dioxo-4H-quinoxalin-1-yl)propoxymethyl ethyl carbonate.

Molecular Properties

Compound Name3-(2,3-dioxo-4H-quinoxalin-1-yl)propoxymethyl ethyl carbonate
PubChem CID163261612
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Name3-(2,3-dioxo-4H-quinoxalin-1-yl)propoxymethyl ethyl carbonate
SMILESCCOC(=O)OCOCCCn1c(=O)c(=O)[nH]c2ccccc21
InChIInChI=1S/C15H18N2O6/c1-2-22-15(20)23-10-21-9-5-8-17-12-7-4-3-6-11(12)16-13(18)14(17)19/h3-4,6-7H,2,5,8-10H2,1H3,(H,16,18)
InChIKeyXPUYBXJLWWTFRJ-UHFFFAOYSA-N
XLogP1.23
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dioxo-4H-quinoxalin-1-yl)propoxymethyl ethyl carbonate?
The IUPAC name of 3-(2,3-dioxo-4H-quinoxalin-1-yl)propoxymethyl ethyl carbonate (CID 163261612) is 3-(2,3-dioxo-4H-quinoxalin-1-yl)propoxymethyl ethyl carbonate.
What is the SMILES notation for 3-(2,3-dioxo-4H-quinoxalin-1-yl)propoxymethyl ethyl carbonate?
The canonical SMILES for 3-(2,3-dioxo-4H-quinoxalin-1-yl)propoxymethyl ethyl carbonate is CCOC(=O)OCOCCCn1c(=O)c(=O)[nH]c2ccccc21.
What is the InChIKey of 3-(2,3-dioxo-4H-quinoxalin-1-yl)propoxymethyl ethyl carbonate?
The InChIKey is XPUYBXJLWWTFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6/c1-2-22-15(20)23-10-21-9-5-8-17-12-7-4-3-6-11(12)16-13(18)14(17)19/h3-4,6-7H,2,5,8-10H2,1H3,(H,16,18).
What are the key properties of 3-(2,3-dioxo-4H-quinoxalin-1-yl)propoxymethyl ethyl carbonate?
3-(2,3-dioxo-4H-quinoxalin-1-yl)propoxymethyl ethyl carbonate has a molecular weight of 322.32 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dioxo-4H-quinoxalin-1-yl)propoxymethyl ethyl carbonate is sourced from PubChem (CID 163261612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).