6-(bromomethyl)-5-fluoro-2-methyl-4H-1,4-benzoxazin-3-one

C10H9BrFNO2 — CID 177369859

IUPAC6-(bromomethyl)-5-fluoro-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(CBr)c(F)c2NC1=O
InChIInChI=1S/C10H9BrFNO2/c1-5-10(14)13-9-7(15-5)3-2-6(4-11)8(9)12/h2-3,5H,4H2,1H3,(H,13,14)
InChIKeyJWRZGRDIKQKZNF-UHFFFAOYSA-N
MW274.09 g/mol
LogP2.44
Rot. Bonds1

About 6-(bromomethyl)-5-fluoro-2-methyl-4H-1,4-benzoxazin-3-one

6-(bromomethyl)-5-fluoro-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 177369859) has the molecular formula C10H9BrFNO2 and a molecular weight of 274.09 g/mol. Its IUPAC name is 6-(bromomethyl)-5-fluoro-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(bromomethyl)-5-fluoro-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID177369859
Molecular FormulaC10H9BrFNO2
Molecular Weight274.09 g/mol
Exact Mass272.98
IUPAC Name6-(bromomethyl)-5-fluoro-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(CBr)c(F)c2NC1=O
InChIInChI=1S/C10H9BrFNO2/c1-5-10(14)13-9-7(15-5)3-2-6(4-11)8(9)12/h2-3,5H,4H2,1H3,(H,13,14)
InChIKeyJWRZGRDIKQKZNF-UHFFFAOYSA-N
XLogP2.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.09
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6-(bromomethyl)-5-fluoro-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(bromomethyl)-5-fluoro-2-methyl-4H-1,4-benzoxazin-3-one (CID 177369859) is 6-(bromomethyl)-5-fluoro-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(bromomethyl)-5-fluoro-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(bromomethyl)-5-fluoro-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(CBr)c(F)c2NC1=O.
What is the InChIKey of 6-(bromomethyl)-5-fluoro-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is JWRZGRDIKQKZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNO2/c1-5-10(14)13-9-7(15-5)3-2-6(4-11)8(9)12/h2-3,5H,4H2,1H3,(H,13,14).
What are the key properties of 6-(bromomethyl)-5-fluoro-2-methyl-4H-1,4-benzoxazin-3-one?
6-(bromomethyl)-5-fluoro-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 274.09 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-5-fluoro-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 177369859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).