4-tert-butyl-7-chloro-6-fluoro-1,3-dihydroquinoxalin-2-one

C12H14ClFN2O — CID 79296049

IUPAC4-tert-butyl-7-chloro-6-fluoro-1,3-dihydroquinoxalin-2-one
SMILESCC(C)(C)N1CC(=O)Nc2cc(Cl)c(F)cc21
InChIInChI=1S/C12H14ClFN2O/c1-12(2,3)16-6-11(17)15-9-4-7(13)8(14)5-10(9)16/h4-5H,6H2,1-3H3,(H,15,17)
InChIKeyQEGZNJSKLOVRQO-UHFFFAOYSA-N
MW256.71 g/mol
LogP3.04
Rot. Bonds

About 4-tert-butyl-7-chloro-6-fluoro-1,3-dihydroquinoxalin-2-one

4-tert-butyl-7-chloro-6-fluoro-1,3-dihydroquinoxalin-2-one (PubChem CID 79296049) has the molecular formula C12H14ClFN2O and a molecular weight of 256.71 g/mol. Its IUPAC name is 4-tert-butyl-7-chloro-6-fluoro-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-tert-butyl-7-chloro-6-fluoro-1,3-dihydroquinoxalin-2-one
PubChem CID79296049
Molecular FormulaC12H14ClFN2O
Molecular Weight256.71 g/mol
Exact Mass256.08
IUPAC Name4-tert-butyl-7-chloro-6-fluoro-1,3-dihydroquinoxalin-2-one
SMILESCC(C)(C)N1CC(=O)Nc2cc(Cl)c(F)cc21
InChIInChI=1S/C12H14ClFN2O/c1-12(2,3)16-6-11(17)15-9-4-7(13)8(14)5-10(9)16/h4-5H,6H2,1-3H3,(H,15,17)
InChIKeyQEGZNJSKLOVRQO-UHFFFAOYSA-N
XLogP3.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-7-chloro-6-fluoro-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-tert-butyl-7-chloro-6-fluoro-1,3-dihydroquinoxalin-2-one (CID 79296049) is 4-tert-butyl-7-chloro-6-fluoro-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-tert-butyl-7-chloro-6-fluoro-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-tert-butyl-7-chloro-6-fluoro-1,3-dihydroquinoxalin-2-one is CC(C)(C)N1CC(=O)Nc2cc(Cl)c(F)cc21.
What is the InChIKey of 4-tert-butyl-7-chloro-6-fluoro-1,3-dihydroquinoxalin-2-one?
The InChIKey is QEGZNJSKLOVRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O/c1-12(2,3)16-6-11(17)15-9-4-7(13)8(14)5-10(9)16/h4-5H,6H2,1-3H3,(H,15,17).
What are the key properties of 4-tert-butyl-7-chloro-6-fluoro-1,3-dihydroquinoxalin-2-one?
4-tert-butyl-7-chloro-6-fluoro-1,3-dihydroquinoxalin-2-one has a molecular weight of 256.71 g/mol, XLogP of 3.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-7-chloro-6-fluoro-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 79296049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).