7-bromo-6-fluoro-3-(2-methylsulfonylethyl)-3,4-dihydro-1H-quinoxalin-2-one

C11H12BrFN2O3S — CID 79290887

IUPAC7-bromo-6-fluoro-3-(2-methylsulfonylethyl)-3,4-dihydro-1H-quinoxalin-2-one
SMILESCS(=O)(=O)CCC1Nc2cc(F)c(Br)cc2NC1=O
InChIInChI=1S/C11H12BrFN2O3S/c1-19(17,18)3-2-8-11(16)15-9-4-6(12)7(13)5-10(9)14-8/h4-5,8,14H,2-3H2,1H3,(H,15,16)
InChIKeyHQHYHHZNVKSVQK-UHFFFAOYSA-N
MW351.20 g/mol
LogP1.76
Rot. Bonds3

About 7-bromo-6-fluoro-3-(2-methylsulfonylethyl)-3,4-dihydro-1H-quinoxalin-2-one

7-bromo-6-fluoro-3-(2-methylsulfonylethyl)-3,4-dihydro-1H-quinoxalin-2-one (PubChem CID 79290887) has the molecular formula C11H12BrFN2O3S and a molecular weight of 351.20 g/mol. Its IUPAC name is 7-bromo-6-fluoro-3-(2-methylsulfonylethyl)-3,4-dihydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name7-bromo-6-fluoro-3-(2-methylsulfonylethyl)-3,4-dihydro-1H-quinoxalin-2-one
PubChem CID79290887
Molecular FormulaC11H12BrFN2O3S
Molecular Weight351.20 g/mol
Exact Mass349.97
IUPAC Name7-bromo-6-fluoro-3-(2-methylsulfonylethyl)-3,4-dihydro-1H-quinoxalin-2-one
SMILESCS(=O)(=O)CCC1Nc2cc(F)c(Br)cc2NC1=O
InChIInChI=1S/C11H12BrFN2O3S/c1-19(17,18)3-2-8-11(16)15-9-4-6(12)7(13)5-10(9)14-8/h4-5,8,14H,2-3H2,1H3,(H,15,16)
InChIKeyHQHYHHZNVKSVQK-UHFFFAOYSA-N
XLogP1.76
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-fluoro-3-(2-methylsulfonylethyl)-3,4-dihydro-1H-quinoxalin-2-one?
The IUPAC name of 7-bromo-6-fluoro-3-(2-methylsulfonylethyl)-3,4-dihydro-1H-quinoxalin-2-one (CID 79290887) is 7-bromo-6-fluoro-3-(2-methylsulfonylethyl)-3,4-dihydro-1H-quinoxalin-2-one.
What is the SMILES notation for 7-bromo-6-fluoro-3-(2-methylsulfonylethyl)-3,4-dihydro-1H-quinoxalin-2-one?
The canonical SMILES for 7-bromo-6-fluoro-3-(2-methylsulfonylethyl)-3,4-dihydro-1H-quinoxalin-2-one is CS(=O)(=O)CCC1Nc2cc(F)c(Br)cc2NC1=O.
What is the InChIKey of 7-bromo-6-fluoro-3-(2-methylsulfonylethyl)-3,4-dihydro-1H-quinoxalin-2-one?
The InChIKey is HQHYHHZNVKSVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O3S/c1-19(17,18)3-2-8-11(16)15-9-4-6(12)7(13)5-10(9)14-8/h4-5,8,14H,2-3H2,1H3,(H,15,16).
What are the key properties of 7-bromo-6-fluoro-3-(2-methylsulfonylethyl)-3,4-dihydro-1H-quinoxalin-2-one?
7-bromo-6-fluoro-3-(2-methylsulfonylethyl)-3,4-dihydro-1H-quinoxalin-2-one has a molecular weight of 351.20 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-fluoro-3-(2-methylsulfonylethyl)-3,4-dihydro-1H-quinoxalin-2-one is sourced from PubChem (CID 79290887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).