6-bromo-2-methyl-4H-1,4-benzoxazin-3-one

C9H8BrNO2 — CID 22622903

IUPAC6-bromo-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(Br)cc2NC1=O
InChIInChI=1S/C9H8BrNO2/c1-5-9(12)11-7-4-6(10)2-3-8(7)13-5/h2-5H,1H3,(H,11,12)
InChIKeyNUXLDNTZFXDNBA-UHFFFAOYSA-N
MW242.07 g/mol
LogP2.17
Rot. Bonds

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

6-bromo-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 22622903) has the molecular formula C9H8BrNO2 and a molecular weight of 242.07 g/mol. Its IUPAC name is 6-bromo-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-bromo-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID22622903
Molecular FormulaC9H8BrNO2
Molecular Weight242.07 g/mol
Exact Mass240.97
IUPAC Name6-bromo-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(Br)cc2NC1=O
InChIInChI=1S/C9H8BrNO2/c1-5-9(12)11-7-4-6(10)2-3-8(7)13-5/h2-5H,1H3,(H,11,12)
InChIKeyNUXLDNTZFXDNBA-UHFFFAOYSA-N
XLogP2.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.07
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-bromo-2-methyl-4H-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 6-bromo-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-bromo-2-methyl-4H-1,4-benzoxazin-3-one (CID 22622903) is 6-bromo-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-bromo-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-bromo-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(Br)cc2NC1=O.
What is the InChIKey of 6-bromo-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is NUXLDNTZFXDNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO2/c1-5-9(12)11-7-4-6(10)2-3-8(7)13-5/h2-5H,1H3,(H,11,12).
What are the key properties of 6-bromo-2-methyl-4H-1,4-benzoxazin-3-one?
6-bromo-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 242.07 g/mol, XLogP of 2.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 22622903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).