diethyl 2-(1-methyl-2H-quinoxalin-2-yl)propanedioate

C16H20N2O4 — CID 13427041

IUPACdiethyl 2-(1-methyl-2H-quinoxalin-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1C=Nc2ccccc2N1C
InChIInChI=1S/C16H20N2O4/c1-4-21-15(19)14(16(20)22-5-2)13-10-17-11-8-6-7-9-12(11)18(13)3/h6-10,13-14H,4-5H2,1-3H3
InChIKeyWJFYFJFAIVFFIW-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.95
Rot. Bonds5

About diethyl 2-(1-methyl-2H-quinoxalin-2-yl)propanedioate

diethyl 2-(1-methyl-2H-quinoxalin-2-yl)propanedioate (PubChem CID 13427041) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is diethyl 2-(1-methyl-2H-quinoxalin-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1-methyl-2H-quinoxalin-2-yl)propanedioate
PubChem CID13427041
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Namediethyl 2-(1-methyl-2H-quinoxalin-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1C=Nc2ccccc2N1C
InChIInChI=1S/C16H20N2O4/c1-4-21-15(19)14(16(20)22-5-2)13-10-17-11-8-6-7-9-12(11)18(13)3/h6-10,13-14H,4-5H2,1-3H3
InChIKeyWJFYFJFAIVFFIW-UHFFFAOYSA-N
XLogP1.95
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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ethyl 2-(ethoxycarbonylamino)-2-(1-methyl-2-oxo-3H-indol-3-yl)acetate
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ethyl 2-bromo-2-triphenylsilylacetate
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ethyl 2-(4-methyl-2,3-dihydroquinoxalin-1-yl)butanoate
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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1-methyl-2H-quinoxalin-2-yl)propanedioate?
The IUPAC name of diethyl 2-(1-methyl-2H-quinoxalin-2-yl)propanedioate (CID 13427041) is diethyl 2-(1-methyl-2H-quinoxalin-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-(1-methyl-2H-quinoxalin-2-yl)propanedioate?
The canonical SMILES for diethyl 2-(1-methyl-2H-quinoxalin-2-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C1C=Nc2ccccc2N1C.
What is the InChIKey of diethyl 2-(1-methyl-2H-quinoxalin-2-yl)propanedioate?
The InChIKey is WJFYFJFAIVFFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-4-21-15(19)14(16(20)22-5-2)13-10-17-11-8-6-7-9-12(11)18(13)3/h6-10,13-14H,4-5H2,1-3H3.
What are the key properties of diethyl 2-(1-methyl-2H-quinoxalin-2-yl)propanedioate?
diethyl 2-(1-methyl-2H-quinoxalin-2-yl)propanedioate has a molecular weight of 304.35 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1-methyl-2H-quinoxalin-2-yl)propanedioate is sourced from PubChem (CID 13427041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).