[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] pyridine-2-carboxylate

C18H17N3O4 — CID 2547008

IUPAC[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] pyridine-2-carboxylate
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccccn1
InChIInChI=1S/C18H17N3O4/c1-18(2)17(24)20-12-7-3-4-9-14(12)21(18)15(22)11-25-16(23)13-8-5-6-10-19-13/h3-10H,11H2,1-2H3,(H,20,24)
InChIKeyAMRAVLJJKWZVSV-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.00
Rot. Bonds3

About [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] pyridine-2-carboxylate

[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] pyridine-2-carboxylate (PubChem CID 2547008) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] pyridine-2-carboxylate
PubChem CID2547008
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] pyridine-2-carboxylate
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccccn1
InChIInChI=1S/C18H17N3O4/c1-18(2)17(24)20-12-7-3-4-9-14(12)21(18)15(22)11-25-16(23)13-8-5-6-10-19-13/h3-10H,11H2,1-2H3,(H,20,24)
InChIKeyAMRAVLJJKWZVSV-UHFFFAOYSA-N
XLogP2.00
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] pyridine-2-carboxylate?
The IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] pyridine-2-carboxylate (CID 2547008) is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] pyridine-2-carboxylate.
What is the SMILES notation for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] pyridine-2-carboxylate?
The canonical SMILES for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] pyridine-2-carboxylate is CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccccn1.
What is the InChIKey of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] pyridine-2-carboxylate?
The InChIKey is AMRAVLJJKWZVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-18(2)17(24)20-12-7-3-4-9-14(12)21(18)15(22)11-25-16(23)13-8-5-6-10-19-13/h3-10H,11H2,1-2H3,(H,20,24).
What are the key properties of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] pyridine-2-carboxylate?
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] pyridine-2-carboxylate has a molecular weight of 339.35 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] pyridine-2-carboxylate is sourced from PubChem (CID 2547008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).