6,8-dibromo-2-tert-butyl-3,1-benzoxazin-4-one

C12H11Br2NO2 — CID 5057818

IUPAC6,8-dibromo-2-tert-butyl-3,1-benzoxazin-4-one
SMILESCC(C)(C)c1nc2c(Br)cc(Br)cc2c(=O)o1
InChIInChI=1S/C12H11Br2NO2/c1-12(2,3)11-15-9-7(10(16)17-11)4-6(13)5-8(9)14/h4-5H,1-3H3
InChIKeyOVVMXBSGQWQCGB-UHFFFAOYSA-N
MW361.03 g/mol
LogP4.01
Rot. Bonds

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

6,8-dibromo-2-tert-butyl-3,1-benzoxazin-4-one (PubChem CID 5057818) has the molecular formula C12H11Br2NO2 and a molecular weight of 361.03 g/mol. Its IUPAC name is 6,8-dibromo-2-tert-butyl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name6,8-dibromo-2-tert-butyl-3,1-benzoxazin-4-one
PubChem CID5057818
Molecular FormulaC12H11Br2NO2
Molecular Weight361.03 g/mol
Exact Mass358.92
IUPAC Name6,8-dibromo-2-tert-butyl-3,1-benzoxazin-4-one
SMILESCC(C)(C)c1nc2c(Br)cc(Br)cc2c(=O)o1
InChIInChI=1S/C12H11Br2NO2/c1-12(2,3)11-15-9-7(10(16)17-11)4-6(13)5-8(9)14/h4-5H,1-3H3
InChIKeyOVVMXBSGQWQCGB-UHFFFAOYSA-N
XLogP4.01
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.03
LogP ≤ 54.01
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-tert-butyl-3,1-benzoxazin-4-one?
The IUPAC name of 6,8-dibromo-2-tert-butyl-3,1-benzoxazin-4-one (CID 5057818) is 6,8-dibromo-2-tert-butyl-3,1-benzoxazin-4-one.
What is the SMILES notation for 6,8-dibromo-2-tert-butyl-3,1-benzoxazin-4-one?
The canonical SMILES for 6,8-dibromo-2-tert-butyl-3,1-benzoxazin-4-one is CC(C)(C)c1nc2c(Br)cc(Br)cc2c(=O)o1.
What is the InChIKey of 6,8-dibromo-2-tert-butyl-3,1-benzoxazin-4-one?
The InChIKey is OVVMXBSGQWQCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2NO2/c1-12(2,3)11-15-9-7(10(16)17-11)4-6(13)5-8(9)14/h4-5H,1-3H3.
What are the key properties of 6,8-dibromo-2-tert-butyl-3,1-benzoxazin-4-one?
6,8-dibromo-2-tert-butyl-3,1-benzoxazin-4-one has a molecular weight of 361.03 g/mol, XLogP of 4.01, 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-tert-butyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 5057818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).