6,8-dibromo-2-methyl-3,1-benzoxazin-4-one

C9H5Br2NO2 — CID 538999

IUPAC6,8-dibromo-2-methyl-3,1-benzoxazin-4-one
SMILESCc1nc2c(Br)cc(Br)cc2c(=O)o1
InChIInChI=1S/C9H5Br2NO2/c1-4-12-8-6(9(13)14-4)2-5(10)3-7(8)11/h2-3H,1H3
InChIKeyCXSLXQBVVGPWQL-UHFFFAOYSA-N
MW318.95 g/mol
LogP3.02
Rot. Bonds

About 6,8-dibromo-2-methyl-3,1-benzoxazin-4-one

6,8-dibromo-2-methyl-3,1-benzoxazin-4-one (PubChem CID 538999) has the molecular formula C9H5Br2NO2 and a molecular weight of 318.95 g/mol. Its IUPAC name is 6,8-dibromo-2-methyl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name6,8-dibromo-2-methyl-3,1-benzoxazin-4-one
PubChem CID538999
Molecular FormulaC9H5Br2NO2
Molecular Weight318.95 g/mol
Exact Mass316.87
IUPAC Name6,8-dibromo-2-methyl-3,1-benzoxazin-4-one
SMILESCc1nc2c(Br)cc(Br)cc2c(=O)o1
InChIInChI=1S/C9H5Br2NO2/c1-4-12-8-6(9(13)14-4)2-5(10)3-7(8)11/h2-3H,1H3
InChIKeyCXSLXQBVVGPWQL-UHFFFAOYSA-N
XLogP3.02
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.95
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-2-methyl-3,1-benzoxazin-4-one?
The IUPAC name of 6,8-dibromo-2-methyl-3,1-benzoxazin-4-one (CID 538999) is 6,8-dibromo-2-methyl-3,1-benzoxazin-4-one.
What is the SMILES notation for 6,8-dibromo-2-methyl-3,1-benzoxazin-4-one?
The canonical SMILES for 6,8-dibromo-2-methyl-3,1-benzoxazin-4-one is Cc1nc2c(Br)cc(Br)cc2c(=O)o1.
What is the InChIKey of 6,8-dibromo-2-methyl-3,1-benzoxazin-4-one?
The InChIKey is CXSLXQBVVGPWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br2NO2/c1-4-12-8-6(9(13)14-4)2-5(10)3-7(8)11/h2-3H,1H3.
What are the key properties of 6,8-dibromo-2-methyl-3,1-benzoxazin-4-one?
6,8-dibromo-2-methyl-3,1-benzoxazin-4-one has a molecular weight of 318.95 g/mol, XLogP of 3.02, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-2-methyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 538999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).