2-(bromomethyl)-4-methoxy-1,3-oxazin-6-one

C6H6BrNO3 — CID 580998

IUPAC2-(bromomethyl)-4-methoxy-1,3-oxazin-6-one
SMILESCOc1cc(=O)oc(CBr)n1
InChIInChI=1S/C6H6BrNO3/c1-10-4-2-6(9)11-5(3-7)8-4/h2H,3H2,1H3
InChIKeyOHKQUTFHNFIBTF-UHFFFAOYSA-N
MW220.02 g/mol
LogP0.94
Rot. Bonds2

About 2-(bromomethyl)-4-methoxy-1,3-oxazin-6-one

2-(bromomethyl)-4-methoxy-1,3-oxazin-6-one (PubChem CID 580998) has the molecular formula C6H6BrNO3 and a molecular weight of 220.02 g/mol. Its IUPAC name is 2-(bromomethyl)-4-methoxy-1,3-oxazin-6-one.

Molecular Properties

Compound Name2-(bromomethyl)-4-methoxy-1,3-oxazin-6-one
PubChem CID580998
Molecular FormulaC6H6BrNO3
Molecular Weight220.02 g/mol
Exact Mass218.95
IUPAC Name2-(bromomethyl)-4-methoxy-1,3-oxazin-6-one
SMILESCOc1cc(=O)oc(CBr)n1
InChIInChI=1S/C6H6BrNO3/c1-10-4-2-6(9)11-5(3-7)8-4/h2H,3H2,1H3
InChIKeyOHKQUTFHNFIBTF-UHFFFAOYSA-N
XLogP0.94
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.02
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(bromomethyl)-4-methoxy-1,3-oxazin-6-one?
The IUPAC name of 2-(bromomethyl)-4-methoxy-1,3-oxazin-6-one (CID 580998) is 2-(bromomethyl)-4-methoxy-1,3-oxazin-6-one.
What is the SMILES notation for 2-(bromomethyl)-4-methoxy-1,3-oxazin-6-one?
The canonical SMILES for 2-(bromomethyl)-4-methoxy-1,3-oxazin-6-one is COc1cc(=O)oc(CBr)n1.
What is the InChIKey of 2-(bromomethyl)-4-methoxy-1,3-oxazin-6-one?
The InChIKey is OHKQUTFHNFIBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO3/c1-10-4-2-6(9)11-5(3-7)8-4/h2H,3H2,1H3.
What are the key properties of 2-(bromomethyl)-4-methoxy-1,3-oxazin-6-one?
2-(bromomethyl)-4-methoxy-1,3-oxazin-6-one has a molecular weight of 220.02 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-methoxy-1,3-oxazin-6-one is sourced from PubChem (CID 580998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).