tert-butyl 7-bromo-3,4-dihydro-2H-quinoxaline-1-carboxylate

C13H17BrN2O2 — CID 84645479

IUPACtert-butyl 7-bromo-3,4-dihydro-2H-quinoxaline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNc2ccc(Br)cc21
InChIInChI=1S/C13H17BrN2O2/c1-13(2,3)18-12(17)16-7-6-15-10-5-4-9(14)8-11(10)16/h4-5,8,15H,6-7H2,1-3H3
InChIKeyIAFNDCQGIBCFLA-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.62
Rot. Bonds

About tert-butyl 7-bromo-3,4-dihydro-2H-quinoxaline-1-carboxylate

tert-butyl 7-bromo-3,4-dihydro-2H-quinoxaline-1-carboxylate (PubChem CID 84645479) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is tert-butyl 7-bromo-3,4-dihydro-2H-quinoxaline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-bromo-3,4-dihydro-2H-quinoxaline-1-carboxylate
PubChem CID84645479
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Nametert-butyl 7-bromo-3,4-dihydro-2H-quinoxaline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNc2ccc(Br)cc21
InChIInChI=1S/C13H17BrN2O2/c1-13(2,3)18-12(17)16-7-6-15-10-5-4-9(14)8-11(10)16/h4-5,8,15H,6-7H2,1-3H3
InChIKeyIAFNDCQGIBCFLA-UHFFFAOYSA-N
XLogP3.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 7-iodo-3,4-dihydro-2H-quinoxaline-1-carboxylate
CID 133062628
5-bromo-2,3-dihydro-1H-indole;tert-butyl 5-bromo-2,3-dihydroindole-1-carboxylate
CID 158223864
tert-butyl 6-tert-butyl-3,4-dihydro-2H-quinoxaline-1-carboxylate
CID 84643816
tert-butyl 7-bromo-4-oxo-2,3-dihydroquinoline-1-carboxylate
CID 57366378
tert-butyl 5-chloro-7-methyl-3,4-dihydro-2H-quinoxaline-1-carboxylate
CID 84643049
tert-butyl (4R)-6-bromo-4-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 86337029
tert-butyl 5-methyl-3,4-dihydro-2H-quinoxaline-1-carboxylate
CID 84633187
tert-butyl 6-bromo-3,4-dihydro-1H-cinnoline-2-carboxylate
CID 117275355
1-(6-bromo-3,4-dihydro-2H-quinoxalin-1-yl)ethanone
CID 82380827
4-(7-bromo-3,4-dihydro-2H-quinoxalin-1-yl)benzoic acid
CID 117030520
tert-butyl 6-bromo-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 121207730
tert-butyl 4-bromo-2-piperazin-1-ylbenzoate
CID 101495798

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-bromo-3,4-dihydro-2H-quinoxaline-1-carboxylate?
The IUPAC name of tert-butyl 7-bromo-3,4-dihydro-2H-quinoxaline-1-carboxylate (CID 84645479) is tert-butyl 7-bromo-3,4-dihydro-2H-quinoxaline-1-carboxylate.
What is the SMILES notation for tert-butyl 7-bromo-3,4-dihydro-2H-quinoxaline-1-carboxylate?
The canonical SMILES for tert-butyl 7-bromo-3,4-dihydro-2H-quinoxaline-1-carboxylate is CC(C)(C)OC(=O)N1CCNc2ccc(Br)cc21.
What is the InChIKey of tert-butyl 7-bromo-3,4-dihydro-2H-quinoxaline-1-carboxylate?
The InChIKey is IAFNDCQGIBCFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-13(2,3)18-12(17)16-7-6-15-10-5-4-9(14)8-11(10)16/h4-5,8,15H,6-7H2,1-3H3.
What are the key properties of tert-butyl 7-bromo-3,4-dihydro-2H-quinoxaline-1-carboxylate?
tert-butyl 7-bromo-3,4-dihydro-2H-quinoxaline-1-carboxylate has a molecular weight of 313.19 g/mol, XLogP of 3.62, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-bromo-3,4-dihydro-2H-quinoxaline-1-carboxylate is sourced from PubChem (CID 84645479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).