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

C13H15BrN2O2 — CID 117030471

IUPAC6-bromo-1-methyl-4-(3-oxobutyl)-3H-quinoxalin-2-one
SMILESCC(=O)CCN1CC(=O)N(C)c2ccc(Br)cc21
InChIInChI=1S/C13H15BrN2O2/c1-9(17)5-6-16-8-13(18)15(2)11-4-3-10(14)7-12(11)16/h3-4,7H,5-6,8H2,1-2H3
InChIKeyQNFUSCUQCIDUOI-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.21
Rot. Bonds3

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

6-bromo-1-methyl-4-(3-oxobutyl)-3H-quinoxalin-2-one (PubChem CID 117030471) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 6-bromo-1-methyl-4-(3-oxobutyl)-3H-quinoxalin-2-one.

Molecular Properties

Compound Name6-bromo-1-methyl-4-(3-oxobutyl)-3H-quinoxalin-2-one
PubChem CID117030471
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name6-bromo-1-methyl-4-(3-oxobutyl)-3H-quinoxalin-2-one
SMILESCC(=O)CCN1CC(=O)N(C)c2ccc(Br)cc21
InChIInChI=1S/C13H15BrN2O2/c1-9(17)5-6-16-8-13(18)15(2)11-4-3-10(14)7-12(11)16/h3-4,7H,5-6,8H2,1-2H3
InChIKeyQNFUSCUQCIDUOI-UHFFFAOYSA-N
XLogP2.21
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-methyl-4-(3-oxobutyl)-3H-quinoxalin-2-one?
The IUPAC name of 6-bromo-1-methyl-4-(3-oxobutyl)-3H-quinoxalin-2-one (CID 117030471) is 6-bromo-1-methyl-4-(3-oxobutyl)-3H-quinoxalin-2-one.
What is the SMILES notation for 6-bromo-1-methyl-4-(3-oxobutyl)-3H-quinoxalin-2-one?
The canonical SMILES for 6-bromo-1-methyl-4-(3-oxobutyl)-3H-quinoxalin-2-one is CC(=O)CCN1CC(=O)N(C)c2ccc(Br)cc21.
What is the InChIKey of 6-bromo-1-methyl-4-(3-oxobutyl)-3H-quinoxalin-2-one?
The InChIKey is QNFUSCUQCIDUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-9(17)5-6-16-8-13(18)15(2)11-4-3-10(14)7-12(11)16/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of 6-bromo-1-methyl-4-(3-oxobutyl)-3H-quinoxalin-2-one?
6-bromo-1-methyl-4-(3-oxobutyl)-3H-quinoxalin-2-one has a molecular weight of 311.18 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-methyl-4-(3-oxobutyl)-3H-quinoxalin-2-one is sourced from PubChem (CID 117030471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).