6-bromo-4,4,8-trimethyl-1H-3,1-benzoxazin-2-one

C11H12BrNO2 — CID 69316698

IUPAC6-bromo-4,4,8-trimethyl-1H-3,1-benzoxazin-2-one
SMILESCc1cc(Br)cc2c1NC(=O)OC2(C)C
InChIInChI=1S/C11H12BrNO2/c1-6-4-7(12)5-8-9(6)13-10(14)15-11(8,2)3/h4-5H,1-3H3,(H,13,14)
InChIKeyRIONCZPXKXWNRL-UHFFFAOYSA-N
MW270.13 g/mol
LogP3.55
Rot. Bonds

About 6-bromo-4,4,8-trimethyl-1H-3,1-benzoxazin-2-one

6-bromo-4,4,8-trimethyl-1H-3,1-benzoxazin-2-one (PubChem CID 69316698) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is 6-bromo-4,4,8-trimethyl-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-bromo-4,4,8-trimethyl-1H-3,1-benzoxazin-2-one
PubChem CID69316698
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name6-bromo-4,4,8-trimethyl-1H-3,1-benzoxazin-2-one
SMILESCc1cc(Br)cc2c1NC(=O)OC2(C)C
InChIInChI=1S/C11H12BrNO2/c1-6-4-7(12)5-8-9(6)13-10(14)15-11(8,2)3/h4-5H,1-3H3,(H,13,14)
InChIKeyRIONCZPXKXWNRL-UHFFFAOYSA-N
XLogP3.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4,4,8-trimethyl-1H-3,1-benzoxazin-2-one?
The IUPAC name of 6-bromo-4,4,8-trimethyl-1H-3,1-benzoxazin-2-one (CID 69316698) is 6-bromo-4,4,8-trimethyl-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-bromo-4,4,8-trimethyl-1H-3,1-benzoxazin-2-one?
The canonical SMILES for 6-bromo-4,4,8-trimethyl-1H-3,1-benzoxazin-2-one is Cc1cc(Br)cc2c1NC(=O)OC2(C)C.
What is the InChIKey of 6-bromo-4,4,8-trimethyl-1H-3,1-benzoxazin-2-one?
The InChIKey is RIONCZPXKXWNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-6-4-7(12)5-8-9(6)13-10(14)15-11(8,2)3/h4-5H,1-3H3,(H,13,14).
What are the key properties of 6-bromo-4,4,8-trimethyl-1H-3,1-benzoxazin-2-one?
6-bromo-4,4,8-trimethyl-1H-3,1-benzoxazin-2-one has a molecular weight of 270.13 g/mol, XLogP of 3.55, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4,4,8-trimethyl-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 69316698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).