4-(3-aminobutyl)-7-bromo-1-methyl-3H-quinoxalin-2-one

C13H18BrN3O — CID 117031039

IUPAC4-(3-aminobutyl)-7-bromo-1-methyl-3H-quinoxalin-2-one
SMILESCC(N)CCN1CC(=O)N(C)c2cc(Br)ccc21
InChIInChI=1S/C13H18BrN3O/c1-9(15)5-6-17-8-13(18)16(2)12-7-10(14)3-4-11(12)17/h3-4,7,9H,5-6,8,15H2,1-2H3
InChIKeyZSJGWHGIFWPOEA-UHFFFAOYSA-N
MW312.21 g/mol
LogP1.97
Rot. Bonds3

About 4-(3-aminobutyl)-7-bromo-1-methyl-3H-quinoxalin-2-one

4-(3-aminobutyl)-7-bromo-1-methyl-3H-quinoxalin-2-one (PubChem CID 117031039) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 4-(3-aminobutyl)-7-bromo-1-methyl-3H-quinoxalin-2-one.

Molecular Properties

Compound Name4-(3-aminobutyl)-7-bromo-1-methyl-3H-quinoxalin-2-one
PubChem CID117031039
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name4-(3-aminobutyl)-7-bromo-1-methyl-3H-quinoxalin-2-one
SMILESCC(N)CCN1CC(=O)N(C)c2cc(Br)ccc21
InChIInChI=1S/C13H18BrN3O/c1-9(15)5-6-17-8-13(18)16(2)12-7-10(14)3-4-11(12)17/h3-4,7,9H,5-6,8,15H2,1-2H3
InChIKeyZSJGWHGIFWPOEA-UHFFFAOYSA-N
XLogP1.97
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminobutyl)-7-bromo-1-methyl-3H-quinoxalin-2-one?
The IUPAC name of 4-(3-aminobutyl)-7-bromo-1-methyl-3H-quinoxalin-2-one (CID 117031039) is 4-(3-aminobutyl)-7-bromo-1-methyl-3H-quinoxalin-2-one.
What is the SMILES notation for 4-(3-aminobutyl)-7-bromo-1-methyl-3H-quinoxalin-2-one?
The canonical SMILES for 4-(3-aminobutyl)-7-bromo-1-methyl-3H-quinoxalin-2-one is CC(N)CCN1CC(=O)N(C)c2cc(Br)ccc21.
What is the InChIKey of 4-(3-aminobutyl)-7-bromo-1-methyl-3H-quinoxalin-2-one?
The InChIKey is ZSJGWHGIFWPOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-9(15)5-6-17-8-13(18)16(2)12-7-10(14)3-4-11(12)17/h3-4,7,9H,5-6,8,15H2,1-2H3.
What are the key properties of 4-(3-aminobutyl)-7-bromo-1-methyl-3H-quinoxalin-2-one?
4-(3-aminobutyl)-7-bromo-1-methyl-3H-quinoxalin-2-one has a molecular weight of 312.21 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminobutyl)-7-bromo-1-methyl-3H-quinoxalin-2-one is sourced from PubChem (CID 117031039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).