6-bromo-2,7,8-trimethyl-4H-1,4-benzoxazin-3-one

C11H12BrNO2 — CID 82233504

IUPAC6-bromo-2,7,8-trimethyl-4H-1,4-benzoxazin-3-one
SMILESCc1c(Br)cc2c(c1C)OC(C)C(=O)N2
InChIInChI=1S/C11H12BrNO2/c1-5-6(2)10-9(4-8(5)12)13-11(14)7(3)15-10/h4,7H,1-3H3,(H,13,14)
InChIKeyQOHDHPJHLZPEDM-UHFFFAOYSA-N
MW270.13 g/mol
LogP2.79
Rot. Bonds

About 6-bromo-2,7,8-trimethyl-4H-1,4-benzoxazin-3-one

6-bromo-2,7,8-trimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 82233504) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is 6-bromo-2,7,8-trimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-bromo-2,7,8-trimethyl-4H-1,4-benzoxazin-3-one
PubChem CID82233504
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name6-bromo-2,7,8-trimethyl-4H-1,4-benzoxazin-3-one
SMILESCc1c(Br)cc2c(c1C)OC(C)C(=O)N2
InChIInChI=1S/C11H12BrNO2/c1-5-6(2)10-9(4-8(5)12)13-11(14)7(3)15-10/h4,7H,1-3H3,(H,13,14)
InChIKeyQOHDHPJHLZPEDM-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,7,8-trimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-bromo-2,7,8-trimethyl-4H-1,4-benzoxazin-3-one (CID 82233504) is 6-bromo-2,7,8-trimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-bromo-2,7,8-trimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-bromo-2,7,8-trimethyl-4H-1,4-benzoxazin-3-one is Cc1c(Br)cc2c(c1C)OC(C)C(=O)N2.
What is the InChIKey of 6-bromo-2,7,8-trimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is QOHDHPJHLZPEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-5-6(2)10-9(4-8(5)12)13-11(14)7(3)15-10/h4,7H,1-3H3,(H,13,14).
What are the key properties of 6-bromo-2,7,8-trimethyl-4H-1,4-benzoxazin-3-one?
6-bromo-2,7,8-trimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 270.13 g/mol, XLogP of 2.79, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,7,8-trimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82233504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).