7-(bromomethyl)-3-ethyl-5-methyl-1H-quinoxalin-2-one

C12H13BrN2O — CID 169098846

IUPAC7-(bromomethyl)-3-ethyl-5-methyl-1H-quinoxalin-2-one
SMILESCCc1nc2c(C)cc(CBr)cc2[nH]c1=O
InChIInChI=1S/C12H13BrN2O/c1-3-9-12(16)15-10-5-8(6-13)4-7(2)11(10)14-9/h4-5H,3,6H2,1-2H3,(H,15,16)
InChIKeyMZVKLBDPCHDKSC-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.69
Rot. Bonds2

About 7-(bromomethyl)-3-ethyl-5-methyl-1H-quinoxalin-2-one

7-(bromomethyl)-3-ethyl-5-methyl-1H-quinoxalin-2-one (PubChem CID 169098846) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 7-(bromomethyl)-3-ethyl-5-methyl-1H-quinoxalin-2-one.

Molecular Properties

Compound Name7-(bromomethyl)-3-ethyl-5-methyl-1H-quinoxalin-2-one
PubChem CID169098846
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name7-(bromomethyl)-3-ethyl-5-methyl-1H-quinoxalin-2-one
SMILESCCc1nc2c(C)cc(CBr)cc2[nH]c1=O
InChIInChI=1S/C12H13BrN2O/c1-3-9-12(16)15-10-5-8(6-13)4-7(2)11(10)14-9/h4-5H,3,6H2,1-2H3,(H,15,16)
InChIKeyMZVKLBDPCHDKSC-UHFFFAOYSA-N
XLogP2.69
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-(bromomethyl)-3-ethyl-5-methyl-1H-quinoxalin-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

Frequently Asked Questions

What is the IUPAC name of 7-(bromomethyl)-3-ethyl-5-methyl-1H-quinoxalin-2-one?
The IUPAC name of 7-(bromomethyl)-3-ethyl-5-methyl-1H-quinoxalin-2-one (CID 169098846) is 7-(bromomethyl)-3-ethyl-5-methyl-1H-quinoxalin-2-one.
What is the SMILES notation for 7-(bromomethyl)-3-ethyl-5-methyl-1H-quinoxalin-2-one?
The canonical SMILES for 7-(bromomethyl)-3-ethyl-5-methyl-1H-quinoxalin-2-one is CCc1nc2c(C)cc(CBr)cc2[nH]c1=O.
What is the InChIKey of 7-(bromomethyl)-3-ethyl-5-methyl-1H-quinoxalin-2-one?
The InChIKey is MZVKLBDPCHDKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c1-3-9-12(16)15-10-5-8(6-13)4-7(2)11(10)14-9/h4-5H,3,6H2,1-2H3,(H,15,16).
What are the key properties of 7-(bromomethyl)-3-ethyl-5-methyl-1H-quinoxalin-2-one?
7-(bromomethyl)-3-ethyl-5-methyl-1H-quinoxalin-2-one has a molecular weight of 281.15 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(bromomethyl)-3-ethyl-5-methyl-1H-quinoxalin-2-one is sourced from PubChem (CID 169098846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).