6-bromo-1-methyl-4-(2-methylpropyl)-3H-quinoxalin-2-one

C13H17BrN2O — CID 117006407

IUPAC6-bromo-1-methyl-4-(2-methylpropyl)-3H-quinoxalin-2-one
SMILESCC(C)CN1CC(=O)N(C)c2ccc(Br)cc21
InChIInChI=1S/C13H17BrN2O/c1-9(2)7-16-8-13(17)15(3)11-5-4-10(14)6-12(11)16/h4-6,9H,7-8H2,1-3H3
InChIKeyMYZISSCNIWVJRS-UHFFFAOYSA-N
MW297.20 g/mol
LogP2.89
Rot. Bonds2

About 6-bromo-1-methyl-4-(2-methylpropyl)-3H-quinoxalin-2-one

6-bromo-1-methyl-4-(2-methylpropyl)-3H-quinoxalin-2-one (PubChem CID 117006407) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 6-bromo-1-methyl-4-(2-methylpropyl)-3H-quinoxalin-2-one.

Molecular Properties

Compound Name6-bromo-1-methyl-4-(2-methylpropyl)-3H-quinoxalin-2-one
PubChem CID117006407
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name6-bromo-1-methyl-4-(2-methylpropyl)-3H-quinoxalin-2-one
SMILESCC(C)CN1CC(=O)N(C)c2ccc(Br)cc21
InChIInChI=1S/C13H17BrN2O/c1-9(2)7-16-8-13(17)15(3)11-5-4-10(14)6-12(11)16/h4-6,9H,7-8H2,1-3H3
InChIKeyMYZISSCNIWVJRS-UHFFFAOYSA-N
XLogP2.89
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-methyl-4-(2-methylpropyl)-3H-quinoxalin-2-one?
The IUPAC name of 6-bromo-1-methyl-4-(2-methylpropyl)-3H-quinoxalin-2-one (CID 117006407) is 6-bromo-1-methyl-4-(2-methylpropyl)-3H-quinoxalin-2-one.
What is the SMILES notation for 6-bromo-1-methyl-4-(2-methylpropyl)-3H-quinoxalin-2-one?
The canonical SMILES for 6-bromo-1-methyl-4-(2-methylpropyl)-3H-quinoxalin-2-one is CC(C)CN1CC(=O)N(C)c2ccc(Br)cc21.
What is the InChIKey of 6-bromo-1-methyl-4-(2-methylpropyl)-3H-quinoxalin-2-one?
The InChIKey is MYZISSCNIWVJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-9(2)7-16-8-13(17)15(3)11-5-4-10(14)6-12(11)16/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 6-bromo-1-methyl-4-(2-methylpropyl)-3H-quinoxalin-2-one?
6-bromo-1-methyl-4-(2-methylpropyl)-3H-quinoxalin-2-one has a molecular weight of 297.20 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-methyl-4-(2-methylpropyl)-3H-quinoxalin-2-one is sourced from PubChem (CID 117006407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).