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

C8H6BrNO2 — CID 18675343

IUPAC2-bromo-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccccc2OC1Br
InChIInChI=1S/C8H6BrNO2/c9-7-8(11)10-5-3-1-2-4-6(5)12-7/h1-4,7H,(H,10,11)
InChIKeyZQJFOGYRODBABR-UHFFFAOYSA-N
MW228.05 g/mol
LogP1.74
Rot. Bonds

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

2-bromo-4H-1,4-benzoxazin-3-one (PubChem CID 18675343) has the molecular formula C8H6BrNO2 and a molecular weight of 228.05 g/mol. Its IUPAC name is 2-bromo-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-bromo-4H-1,4-benzoxazin-3-one
PubChem CID18675343
Molecular FormulaC8H6BrNO2
Molecular Weight228.05 g/mol
Exact Mass226.96
IUPAC Name2-bromo-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccccc2OC1Br
InChIInChI=1S/C8H6BrNO2/c9-7-8(11)10-5-3-1-2-4-6(5)12-7/h1-4,7H,(H,10,11)
InChIKeyZQJFOGYRODBABR-UHFFFAOYSA-N
XLogP1.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.05
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Acetamide, N-(2-methoxyphenyl)-
CID 7135
2-Hydroxy-1,4-benzoxazin-3-one
CID 322636
2,4-Dihydroxy-1,4-Benzoxazin-3-One
CID 28495
3-Methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 2763760
o-Ethoxyacetanilide
CID 11383
2H-1,4-benzoxazin-3(4H)-one
CID 72757
3,4-Dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 26120
6-Chloro-2H-1,4-benzoxazin-3(4H)-one
CID 309259
Phenoxyacetanilide
CID 264248
2H-1,4-Benzoxazin-3(4H)-one, 4-hydroxy-
CID 69865
2-Phenoxyacetanilide
CID 897080
1,4-Benzoxazine-2,3-dione
CID 77148

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-bromo-4H-1,4-benzoxazin-3-one (CID 18675343) is 2-bromo-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-bromo-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-bromo-4H-1,4-benzoxazin-3-one is O=C1Nc2ccccc2OC1Br.
What is the InChIKey of 2-bromo-4H-1,4-benzoxazin-3-one?
The InChIKey is ZQJFOGYRODBABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO2/c9-7-8(11)10-5-3-1-2-4-6(5)12-7/h1-4,7H,(H,10,11).
What are the key properties of 2-bromo-4H-1,4-benzoxazin-3-one?
2-bromo-4H-1,4-benzoxazin-3-one has a molecular weight of 228.05 g/mol, XLogP of 1.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 18675343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).