2-(bromomethyl)-3,1-benzoxazin-4-one

C9H6BrNO2 — CID 6451966

IUPAC2-(bromomethyl)-3,1-benzoxazin-4-one
SMILESO=c1oc(CBr)nc2ccccc12
InChIInChI=1S/C9H6BrNO2/c10-5-8-11-7-4-2-1-3-6(7)9(12)13-8/h1-4H,5H2
InChIKeyWEPHCGACXIAFJQ-UHFFFAOYSA-N
MW240.06 g/mol
LogP2.08
Rot. Bonds1

About 2-(bromomethyl)-3,1-benzoxazin-4-one

2-(bromomethyl)-3,1-benzoxazin-4-one (PubChem CID 6451966) has the molecular formula C9H6BrNO2 and a molecular weight of 240.06 g/mol. Its IUPAC name is 2-(bromomethyl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-(bromomethyl)-3,1-benzoxazin-4-one
PubChem CID6451966
Molecular FormulaC9H6BrNO2
Molecular Weight240.06 g/mol
Exact Mass238.96
IUPAC Name2-(bromomethyl)-3,1-benzoxazin-4-one
SMILESO=c1oc(CBr)nc2ccccc12
InChIInChI=1S/C9H6BrNO2/c10-5-8-11-7-4-2-1-3-6(7)9(12)13-8/h1-4H,5H2
InChIKeyWEPHCGACXIAFJQ-UHFFFAOYSA-N
XLogP2.08
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.06
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-(bromomethyl)-3,1-benzoxazin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

2-propyl-3,1-benzoxazin-4-one
CID 823661
2-benzyl-3,1-benzoxazin-4-one;phenylmethanamine
CID 90790592
6-(bromomethyl)-[1,3]dioxolo[4,5-g][3,1]benzoxazin-8-one
CID 15163670
2-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]methyl]-3,1-benzoxazin-4-one
CID 163715161
CID 68568728
CID 68568728
2-(propylamino)-3,1-benzoxazin-4-one
CID 10397988
2-[(3,4-dimethylphenoxy)methyl]-3,1-benzoxazin-4-one
CID 3485998
2-pyrazol-1-yl-3,1-benzoxazin-4-one
CID 134853817
2-(methylamino)-3,1-benzoxazin-4-one
CID 10241309
2-[5-(4-oxo-3,1-benzoxazin-2-yl)-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one
CID 59140862
2-(trideuteriomethyl)-3,1-benzoxazin-4-one
CID 71312753
2-(pentylamino)-3,1-benzoxazin-4-one
CID 72702661

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3,1-benzoxazin-4-one?
The IUPAC name of 2-(bromomethyl)-3,1-benzoxazin-4-one (CID 6451966) is 2-(bromomethyl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-(bromomethyl)-3,1-benzoxazin-4-one?
The canonical SMILES for 2-(bromomethyl)-3,1-benzoxazin-4-one is O=c1oc(CBr)nc2ccccc12.
What is the InChIKey of 2-(bromomethyl)-3,1-benzoxazin-4-one?
The InChIKey is WEPHCGACXIAFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO2/c10-5-8-11-7-4-2-1-3-6(7)9(12)13-8/h1-4H,5H2.
What are the key properties of 2-(bromomethyl)-3,1-benzoxazin-4-one?
2-(bromomethyl)-3,1-benzoxazin-4-one has a molecular weight of 240.06 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 6451966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).