7-bromo-1-(3-methylbutyl)-3,4-dihydroquinoxalin-2-one

C13H17BrN2O — CID 117006307

IUPAC7-bromo-1-(3-methylbutyl)-3,4-dihydroquinoxalin-2-one
SMILESCC(C)CCN1C(=O)CNc2ccc(Br)cc21
InChIInChI=1S/C13H17BrN2O/c1-9(2)5-6-16-12-7-10(14)3-4-11(12)15-8-13(16)17/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyBMQFTOSYJMYREC-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.25
Rot. Bonds3

About 7-bromo-1-(3-methylbutyl)-3,4-dihydroquinoxalin-2-one

7-bromo-1-(3-methylbutyl)-3,4-dihydroquinoxalin-2-one (PubChem CID 117006307) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 7-bromo-1-(3-methylbutyl)-3,4-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name7-bromo-1-(3-methylbutyl)-3,4-dihydroquinoxalin-2-one
PubChem CID117006307
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name7-bromo-1-(3-methylbutyl)-3,4-dihydroquinoxalin-2-one
SMILESCC(C)CCN1C(=O)CNc2ccc(Br)cc21
InChIInChI=1S/C13H17BrN2O/c1-9(2)5-6-16-12-7-10(14)3-4-11(12)15-8-13(16)17/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyBMQFTOSYJMYREC-UHFFFAOYSA-N
XLogP3.25
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-methylbutyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile
CID 117007024
7-bromo-4-methyl-1-(3-methylbutyl)-3H-quinoxalin-2-one
CID 117006391
7-bromo-1-prop-2-enyl-3,4-dihydroquinoxalin-2-one
CID 117006288
7-chloro-1-propyl-3,4-dihydroquinoxalin-2-one
CID 84624682
7-tert-butyl-1-propyl-3,4-dihydroquinoxalin-2-one
CID 84632527
4-(2-methylpropyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile
CID 117007008
7-methoxy-1-propyl-3,4-dihydroquinoxalin-2-one
CID 84623560
7-bromo-1-(2,5-dimethylphenyl)-3,4-dihydroquinoxalin-2-one
CID 117006314
1-(4-methylpentyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 83169240
6-bromo-1-(2-pyrrolidin-2-ylethyl)-3,4-dihydroquinoxalin-2-one
CID 117030909
4-butyl-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile
CID 117007007
6-bromo-1-(4-methylpentyl)indole-2,3-dione
CID 83158009

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(3-methylbutyl)-3,4-dihydroquinoxalin-2-one?
The IUPAC name of 7-bromo-1-(3-methylbutyl)-3,4-dihydroquinoxalin-2-one (CID 117006307) is 7-bromo-1-(3-methylbutyl)-3,4-dihydroquinoxalin-2-one.
What is the SMILES notation for 7-bromo-1-(3-methylbutyl)-3,4-dihydroquinoxalin-2-one?
The canonical SMILES for 7-bromo-1-(3-methylbutyl)-3,4-dihydroquinoxalin-2-one is CC(C)CCN1C(=O)CNc2ccc(Br)cc21.
What is the InChIKey of 7-bromo-1-(3-methylbutyl)-3,4-dihydroquinoxalin-2-one?
The InChIKey is BMQFTOSYJMYREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-9(2)5-6-16-12-7-10(14)3-4-11(12)15-8-13(16)17/h3-4,7,9,15H,5-6,8H2,1-2H3.
What are the key properties of 7-bromo-1-(3-methylbutyl)-3,4-dihydroquinoxalin-2-one?
7-bromo-1-(3-methylbutyl)-3,4-dihydroquinoxalin-2-one has a molecular weight of 297.20 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(3-methylbutyl)-3,4-dihydroquinoxalin-2-one is sourced from PubChem (CID 117006307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).