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

C10H10BrNO2 — CID 82232694

IUPAC6-bromo-7,8-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCc1c(Br)cc2c(c1C)OCC(=O)N2
InChIInChI=1S/C10H10BrNO2/c1-5-6(2)10-8(3-7(5)11)12-9(13)4-14-10/h3H,4H2,1-2H3,(H,12,13)
InChIKeyMCXZEPAXAZSKLE-UHFFFAOYSA-N
MW256.10 g/mol
LogP2.40
Rot. Bonds

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

6-bromo-7,8-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 82232694) has the molecular formula C10H10BrNO2 and a molecular weight of 256.10 g/mol. Its IUPAC name is 6-bromo-7,8-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-bromo-7,8-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID82232694
Molecular FormulaC10H10BrNO2
Molecular Weight256.10 g/mol
Exact Mass254.99
IUPAC Name6-bromo-7,8-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCc1c(Br)cc2c(c1C)OCC(=O)N2
InChIInChI=1S/C10H10BrNO2/c1-5-6(2)10-8(3-7(5)11)12-9(13)4-14-10/h3H,4H2,1-2H3,(H,12,13)
InChIKeyMCXZEPAXAZSKLE-UHFFFAOYSA-N
XLogP2.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7,8-dimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-bromo-7,8-dimethyl-4H-1,4-benzoxazin-3-one (CID 82232694) is 6-bromo-7,8-dimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-bromo-7,8-dimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-bromo-7,8-dimethyl-4H-1,4-benzoxazin-3-one is Cc1c(Br)cc2c(c1C)OCC(=O)N2.
What is the InChIKey of 6-bromo-7,8-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is MCXZEPAXAZSKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO2/c1-5-6(2)10-8(3-7(5)11)12-9(13)4-14-10/h3H,4H2,1-2H3,(H,12,13).
What are the key properties of 6-bromo-7,8-dimethyl-4H-1,4-benzoxazin-3-one?
6-bromo-7,8-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 256.10 g/mol, XLogP of 2.40, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7,8-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82232694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).