4-benzyl-6-bromo-1,4-benzoxazin-3-one

C15H12BrNO2 — CID 68733662

IUPAC4-benzyl-6-bromo-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(Br)cc2N1Cc1ccccc1
InChIInChI=1S/C15H12BrNO2/c16-12-6-7-14-13(8-12)17(15(18)10-19-14)9-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyXVMDQDODKWPXEB-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.37
Rot. Bonds2

About 4-benzyl-6-bromo-1,4-benzoxazin-3-one

4-benzyl-6-bromo-1,4-benzoxazin-3-one (PubChem CID 68733662) has the molecular formula C15H12BrNO2 and a molecular weight of 318.17 g/mol. Its IUPAC name is 4-benzyl-6-bromo-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-benzyl-6-bromo-1,4-benzoxazin-3-one
PubChem CID68733662
Molecular FormulaC15H12BrNO2
Molecular Weight318.17 g/mol
Exact Mass317.01
IUPAC Name4-benzyl-6-bromo-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(Br)cc2N1Cc1ccccc1
InChIInChI=1S/C15H12BrNO2/c16-12-6-7-14-13(8-12)17(15(18)10-19-14)9-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyXVMDQDODKWPXEB-UHFFFAOYSA-N
XLogP3.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-benzyl-6-bromo-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-6-bromo-1,4-benzoxazin-3-one?
The IUPAC name of 4-benzyl-6-bromo-1,4-benzoxazin-3-one (CID 68733662) is 4-benzyl-6-bromo-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-benzyl-6-bromo-1,4-benzoxazin-3-one?
The canonical SMILES for 4-benzyl-6-bromo-1,4-benzoxazin-3-one is O=C1COc2ccc(Br)cc2N1Cc1ccccc1.
What is the InChIKey of 4-benzyl-6-bromo-1,4-benzoxazin-3-one?
The InChIKey is XVMDQDODKWPXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2/c16-12-6-7-14-13(8-12)17(15(18)10-19-14)9-11-4-2-1-3-5-11/h1-8H,9-10H2.
What are the key properties of 4-benzyl-6-bromo-1,4-benzoxazin-3-one?
4-benzyl-6-bromo-1,4-benzoxazin-3-one has a molecular weight of 318.17 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-6-bromo-1,4-benzoxazin-3-one is sourced from PubChem (CID 68733662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).