4-bromo-7-hydroxy-2a,8-dihydro-2H-azeto[2,1-b][1,3]benzoxazin-1-one

C10H8BrNO3 — CID 25216287

IUPAC4-bromo-7-hydroxy-2a,8-dihydro-2H-azeto[2,1-b][1,3]benzoxazin-1-one
SMILESO=C1CC2Oc3c(Br)ccc(O)c3CN12
InChIInChI=1S/C10H8BrNO3/c11-6-1-2-7(13)5-4-12-8(14)3-9(12)15-10(5)6/h1-2,9,13H,3-4H2
InChIKeyJLVHTGPQCNVMOC-UHFFFAOYSA-N
MW270.08 g/mol
LogP1.61
Rot. Bonds

About 4-bromo-7-hydroxy-2a,8-dihydro-2H-azeto[2,1-b][1,3]benzoxazin-1-one

4-bromo-7-hydroxy-2a,8-dihydro-2H-azeto[2,1-b][1,3]benzoxazin-1-one (PubChem CID 25216287) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is 4-bromo-7-hydroxy-2a,8-dihydro-2H-azeto[2,1-b][1,3]benzoxazin-1-one.

Molecular Properties

Compound Name4-bromo-7-hydroxy-2a,8-dihydro-2H-azeto[2,1-b][1,3]benzoxazin-1-one
PubChem CID25216287
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Name4-bromo-7-hydroxy-2a,8-dihydro-2H-azeto[2,1-b][1,3]benzoxazin-1-one
SMILESO=C1CC2Oc3c(Br)ccc(O)c3CN12
InChIInChI=1S/C10H8BrNO3/c11-6-1-2-7(13)5-4-12-8(14)3-9(12)15-10(5)6/h1-2,9,13H,3-4H2
InChIKeyJLVHTGPQCNVMOC-UHFFFAOYSA-N
XLogP1.61
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-hydroxy-2a,8-dihydro-2H-azeto[2,1-b][1,3]benzoxazin-1-one?
The IUPAC name of 4-bromo-7-hydroxy-2a,8-dihydro-2H-azeto[2,1-b][1,3]benzoxazin-1-one (CID 25216287) is 4-bromo-7-hydroxy-2a,8-dihydro-2H-azeto[2,1-b][1,3]benzoxazin-1-one.
What is the SMILES notation for 4-bromo-7-hydroxy-2a,8-dihydro-2H-azeto[2,1-b][1,3]benzoxazin-1-one?
The canonical SMILES for 4-bromo-7-hydroxy-2a,8-dihydro-2H-azeto[2,1-b][1,3]benzoxazin-1-one is O=C1CC2Oc3c(Br)ccc(O)c3CN12.
What is the InChIKey of 4-bromo-7-hydroxy-2a,8-dihydro-2H-azeto[2,1-b][1,3]benzoxazin-1-one?
The InChIKey is JLVHTGPQCNVMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3/c11-6-1-2-7(13)5-4-12-8(14)3-9(12)15-10(5)6/h1-2,9,13H,3-4H2.
What are the key properties of 4-bromo-7-hydroxy-2a,8-dihydro-2H-azeto[2,1-b][1,3]benzoxazin-1-one?
4-bromo-7-hydroxy-2a,8-dihydro-2H-azeto[2,1-b][1,3]benzoxazin-1-one has a molecular weight of 270.08 g/mol, XLogP of 1.61, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-hydroxy-2a,8-dihydro-2H-azeto[2,1-b][1,3]benzoxazin-1-one is sourced from PubChem (CID 25216287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).