methyl 6,6-dimethyl-3,8-dioxo-5,7-dihydro-4H-quinoxaline-2-carboxylate

C12H14N2O4 — CID 30033272

IUPACmethyl 6,6-dimethyl-3,8-dioxo-5,7-dihydro-4H-quinoxaline-2-carboxylate
SMILESCOC(=O)c1nc2c([nH]c1=O)CC(C)(C)CC2=O
InChIInChI=1S/C12H14N2O4/c1-12(2)4-6-8(7(15)5-12)14-9(10(16)13-6)11(17)18-3/h4-5H2,1-3H3,(H,13,16)
InChIKeyORBHZGAMAQCUIH-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.71
Rot. Bonds1

About methyl 6,6-dimethyl-3,8-dioxo-5,7-dihydro-4H-quinoxaline-2-carboxylate

methyl 6,6-dimethyl-3,8-dioxo-5,7-dihydro-4H-quinoxaline-2-carboxylate (PubChem CID 30033272) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl 6,6-dimethyl-3,8-dioxo-5,7-dihydro-4H-quinoxaline-2-carboxylate.

Molecular Properties

Compound Namemethyl 6,6-dimethyl-3,8-dioxo-5,7-dihydro-4H-quinoxaline-2-carboxylate
PubChem CID30033272
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Namemethyl 6,6-dimethyl-3,8-dioxo-5,7-dihydro-4H-quinoxaline-2-carboxylate
SMILESCOC(=O)c1nc2c([nH]c1=O)CC(C)(C)CC2=O
InChIInChI=1S/C12H14N2O4/c1-12(2)4-6-8(7(15)5-12)14-9(10(16)13-6)11(17)18-3/h4-5H2,1-3H3,(H,13,16)
InChIKeyORBHZGAMAQCUIH-UHFFFAOYSA-N
XLogP0.71
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6,6-dimethyl-3,8-dioxo-5,7-dihydro-4H-quinoxaline-2-carboxylate?
The IUPAC name of methyl 6,6-dimethyl-3,8-dioxo-5,7-dihydro-4H-quinoxaline-2-carboxylate (CID 30033272) is methyl 6,6-dimethyl-3,8-dioxo-5,7-dihydro-4H-quinoxaline-2-carboxylate.
What is the SMILES notation for methyl 6,6-dimethyl-3,8-dioxo-5,7-dihydro-4H-quinoxaline-2-carboxylate?
The canonical SMILES for methyl 6,6-dimethyl-3,8-dioxo-5,7-dihydro-4H-quinoxaline-2-carboxylate is COC(=O)c1nc2c([nH]c1=O)CC(C)(C)CC2=O.
What is the InChIKey of methyl 6,6-dimethyl-3,8-dioxo-5,7-dihydro-4H-quinoxaline-2-carboxylate?
The InChIKey is ORBHZGAMAQCUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-12(2)4-6-8(7(15)5-12)14-9(10(16)13-6)11(17)18-3/h4-5H2,1-3H3,(H,13,16).
What are the key properties of methyl 6,6-dimethyl-3,8-dioxo-5,7-dihydro-4H-quinoxaline-2-carboxylate?
methyl 6,6-dimethyl-3,8-dioxo-5,7-dihydro-4H-quinoxaline-2-carboxylate has a molecular weight of 250.25 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,6-dimethyl-3,8-dioxo-5,7-dihydro-4H-quinoxaline-2-carboxylate is sourced from PubChem (CID 30033272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).