4-[(2S)-2-bromo-3-methylbutanoyl]-1,3-dihydroquinoxalin-2-one

C13H15BrN2O2 — CID 28822186

IUPAC4-[(2S)-2-bromo-3-methylbutanoyl]-1,3-dihydroquinoxalin-2-one
SMILESCC(C)[C@H](Br)C(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C13H15BrN2O2/c1-8(2)12(14)13(18)16-7-11(17)15-9-5-3-4-6-10(9)16/h3-6,8,12H,7H2,1-2H3,(H,15,17)/t12-/m0/s1
InChIKeyFEDLSQZRFIEOEB-LBPRGKRZSA-N
MW311.18 g/mol
LogP2.39
Rot. Bonds2

About 4-[(2S)-2-bromo-3-methylbutanoyl]-1,3-dihydroquinoxalin-2-one

4-[(2S)-2-bromo-3-methylbutanoyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 28822186) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 4-[(2S)-2-bromo-3-methylbutanoyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[(2S)-2-bromo-3-methylbutanoyl]-1,3-dihydroquinoxalin-2-one
PubChem CID28822186
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name4-[(2S)-2-bromo-3-methylbutanoyl]-1,3-dihydroquinoxalin-2-one
SMILESCC(C)[C@H](Br)C(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C13H15BrN2O2/c1-8(2)12(14)13(18)16-7-11(17)15-9-5-3-4-6-10(9)16/h3-6,8,12H,7H2,1-2H3,(H,15,17)/t12-/m0/s1
InChIKeyFEDLSQZRFIEOEB-LBPRGKRZSA-N
XLogP2.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(2S)-2-bromo-3-methylbutanoyl]-1,3-dihydroquinoxalin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-bromopropanoyl)-1,3-dihydroquinoxalin-2-one
CID 107902910
2,3-dimethyl-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoic acid
CID 103495892
4-[(2S)-2-amino-3,3-dimethylbutanoyl]-1,3-dihydroquinoxalin-2-one
CID 61148811
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]urea
CID 95040569
4-[(2R)-2-(azepan-1-yl)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 26613483
4-[(2S)-2-(benzhydrylamino)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8596462
4-[2-(4-methyl-3-oxopiperazin-1-yl)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 154861557
4-[(2S)-2-[[(1S)-1-(2-methylphenyl)ethyl]amino]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 26630905
4-[2-(4-chlorophenoxy)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 43818910
4-[(2S)-2-(cyclooctylamino)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8558893
4-[(2S)-2-(2,6-dichlorophenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 8621573
4-[(2R)-2-(2,6-dichlorophenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 8621578

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-bromo-3-methylbutanoyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[(2S)-2-bromo-3-methylbutanoyl]-1,3-dihydroquinoxalin-2-one (CID 28822186) is 4-[(2S)-2-bromo-3-methylbutanoyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[(2S)-2-bromo-3-methylbutanoyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[(2S)-2-bromo-3-methylbutanoyl]-1,3-dihydroquinoxalin-2-one is CC(C)[C@H](Br)C(=O)N1CC(=O)Nc2ccccc21.
What is the InChIKey of 4-[(2S)-2-bromo-3-methylbutanoyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is FEDLSQZRFIEOEB-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-8(2)12(14)13(18)16-7-11(17)15-9-5-3-4-6-10(9)16/h3-6,8,12H,7H2,1-2H3,(H,15,17)/t12-/m0/s1.
What are the key properties of 4-[(2S)-2-bromo-3-methylbutanoyl]-1,3-dihydroquinoxalin-2-one?
4-[(2S)-2-bromo-3-methylbutanoyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 311.18 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-bromo-3-methylbutanoyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 28822186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).