3-(bromomethyl)-6-fluoro-1-methylquinoxalin-2-one

C10H8BrFN2O — CID 47003214

IUPAC3-(bromomethyl)-6-fluoro-1-methylquinoxalin-2-one
SMILESCn1c(=O)c(CBr)nc2cc(F)ccc21
InChIInChI=1S/C10H8BrFN2O/c1-14-9-3-2-6(12)4-7(9)13-8(5-11)10(14)15/h2-4H,5H2,1H3
InChIKeyKATIFUJYXJCQTN-UHFFFAOYSA-N
MW271.09 g/mol
LogP1.97
Rot. Bonds1

About 3-(bromomethyl)-6-fluoro-1-methylquinoxalin-2-one

3-(bromomethyl)-6-fluoro-1-methylquinoxalin-2-one (PubChem CID 47003214) has the molecular formula C10H8BrFN2O and a molecular weight of 271.09 g/mol. Its IUPAC name is 3-(bromomethyl)-6-fluoro-1-methylquinoxalin-2-one.

Molecular Properties

Compound Name3-(bromomethyl)-6-fluoro-1-methylquinoxalin-2-one
PubChem CID47003214
Molecular FormulaC10H8BrFN2O
Molecular Weight271.09 g/mol
Exact Mass269.98
IUPAC Name3-(bromomethyl)-6-fluoro-1-methylquinoxalin-2-one
SMILESCn1c(=O)c(CBr)nc2cc(F)ccc21
InChIInChI=1S/C10H8BrFN2O/c1-14-9-3-2-6(12)4-7(9)13-8(5-11)10(14)15/h2-4H,5H2,1H3
InChIKeyKATIFUJYXJCQTN-UHFFFAOYSA-N
XLogP1.97
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.09
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-6-fluoro-1-methylquinoxalin-2-one?
The IUPAC name of 3-(bromomethyl)-6-fluoro-1-methylquinoxalin-2-one (CID 47003214) is 3-(bromomethyl)-6-fluoro-1-methylquinoxalin-2-one.
What is the SMILES notation for 3-(bromomethyl)-6-fluoro-1-methylquinoxalin-2-one?
The canonical SMILES for 3-(bromomethyl)-6-fluoro-1-methylquinoxalin-2-one is Cn1c(=O)c(CBr)nc2cc(F)ccc21.
What is the InChIKey of 3-(bromomethyl)-6-fluoro-1-methylquinoxalin-2-one?
The InChIKey is KATIFUJYXJCQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFN2O/c1-14-9-3-2-6(12)4-7(9)13-8(5-11)10(14)15/h2-4H,5H2,1H3.
What are the key properties of 3-(bromomethyl)-6-fluoro-1-methylquinoxalin-2-one?
3-(bromomethyl)-6-fluoro-1-methylquinoxalin-2-one has a molecular weight of 271.09 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-6-fluoro-1-methylquinoxalin-2-one is sourced from PubChem (CID 47003214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).