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

C19H17BrN2O4 — CID 16539809

IUPAC[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-bromobenzoate
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccccc1Br
InChIInChI=1S/C19H17BrN2O4/c1-19(2)18(25)21-14-9-5-6-10-15(14)22(19)16(23)11-26-17(24)12-7-3-4-8-13(12)20/h3-10H,11H2,1-2H3,(H,21,25)
InChIKeyNRQAHOGZBMEDJK-UHFFFAOYSA-N
MW417.26 g/mol
LogP3.37
Rot. Bonds3

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

[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-bromobenzoate (PubChem CID 16539809) has the molecular formula C19H17BrN2O4 and a molecular weight of 417.26 g/mol. Its IUPAC name is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-bromobenzoate
PubChem CID16539809
Molecular FormulaC19H17BrN2O4
Molecular Weight417.26 g/mol
Exact Mass416.04
IUPAC Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-bromobenzoate
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccccc1Br
InChIInChI=1S/C19H17BrN2O4/c1-19(2)18(25)21-14-9-5-6-10-15(14)22(19)16(23)11-26-17(24)12-7-3-4-8-13(12)20/h3-10H,11H2,1-2H3,(H,21,25)
InChIKeyNRQAHOGZBMEDJK-UHFFFAOYSA-N
XLogP3.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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] 2-bromobenzoate?
The IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-bromobenzoate (CID 16539809) is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-bromobenzoate.
What is the SMILES notation for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-bromobenzoate?
The canonical SMILES for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-bromobenzoate is CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccccc1Br.
What is the InChIKey of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-bromobenzoate?
The InChIKey is NRQAHOGZBMEDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O4/c1-19(2)18(25)21-14-9-5-6-10-15(14)22(19)16(23)11-26-17(24)12-7-3-4-8-13(12)20/h3-10H,11H2,1-2H3,(H,21,25).
What are the key properties of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-bromobenzoate?
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-bromobenzoate has a molecular weight of 417.26 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-bromobenzoate is sourced from PubChem (CID 16539809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).