7-bromo-4-pentyl-1,3-dihydroquinoxalin-2-one

C13H17BrN2O — CID 117006831

IUPAC7-bromo-4-pentyl-1,3-dihydroquinoxalin-2-one
SMILESCCCCCN1CC(=O)Nc2cc(Br)ccc21
InChIInChI=1S/C13H17BrN2O/c1-2-3-4-7-16-9-13(17)15-11-8-10(14)5-6-12(11)16/h5-6,8H,2-4,7,9H2,1H3,(H,15,17)
InChIKeyKPAKIGWFWYALQB-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.40
Rot. Bonds4

About 7-bromo-4-pentyl-1,3-dihydroquinoxalin-2-one

7-bromo-4-pentyl-1,3-dihydroquinoxalin-2-one (PubChem CID 117006831) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 7-bromo-4-pentyl-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name7-bromo-4-pentyl-1,3-dihydroquinoxalin-2-one
PubChem CID117006831
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name7-bromo-4-pentyl-1,3-dihydroquinoxalin-2-one
SMILESCCCCCN1CC(=O)Nc2cc(Br)ccc21
InChIInChI=1S/C13H17BrN2O/c1-2-3-4-7-16-9-13(17)15-11-8-10(14)5-6-12(11)16/h5-6,8H,2-4,7,9H2,1H3,(H,15,17)
InChIKeyKPAKIGWFWYALQB-UHFFFAOYSA-N
XLogP3.40
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid
CID 117006964
3-(6-bromo-3-oxo-2,4-dihydroquinoxalin-1-yl)-2-methylpropanoic acid
CID 117030953
7-iodo-4-propyl-1,3-dihydroquinoxalin-2-one
CID 79295584
6-bromo-4-[2-(dimethylamino)ethyl]-1,3-dihydroquinoxalin-2-one
CID 117006336
7-bromo-6-fluoro-4-propyl-1,3-dihydroquinoxalin-2-one
CID 79296582
4-butyl-2-oxo-1,3-dihydroquinoxaline-6-carboxylic acid
CID 117006524
6-bromo-4-butyl-1-methyl-3H-quinoxalin-2-one
CID 117006406
4-propyl-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 79679365
7-bromo-4-(2-methoxybutanoyl)-1,3-dihydroquinoxalin-2-one
CID 136518452
1-[3-(dimethylamino)propyl]-3-oxo-2,4-dihydroquinoxaline-6-carbonitrile
CID 117007172
methyl 2-(7-bromo-3-oxo-2,4-dihydroquinoxalin-1-yl)acetate
CID 117030355
1-pentyl-2-sulfanylideneimidazolidin-4-one
CID 87319308

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-pentyl-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 7-bromo-4-pentyl-1,3-dihydroquinoxalin-2-one (CID 117006831) is 7-bromo-4-pentyl-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 7-bromo-4-pentyl-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 7-bromo-4-pentyl-1,3-dihydroquinoxalin-2-one is CCCCCN1CC(=O)Nc2cc(Br)ccc21.
What is the InChIKey of 7-bromo-4-pentyl-1,3-dihydroquinoxalin-2-one?
The InChIKey is KPAKIGWFWYALQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-2-3-4-7-16-9-13(17)15-11-8-10(14)5-6-12(11)16/h5-6,8H,2-4,7,9H2,1H3,(H,15,17).
What are the key properties of 7-bromo-4-pentyl-1,3-dihydroquinoxalin-2-one?
7-bromo-4-pentyl-1,3-dihydroquinoxalin-2-one has a molecular weight of 297.20 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-pentyl-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 117006831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).