8-chloro-2-hydroxy-5H-benzo[b][1,4]benzoxazepin-6-one

C13H8ClNO3 — CID 71651718

IUPAC8-chloro-2-hydroxy-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2ccc(O)cc2Oc2ccc(Cl)cc21
InChIInChI=1S/C13H8ClNO3/c14-7-1-4-11-9(5-7)13(17)15-10-3-2-8(16)6-12(10)18-11/h1-6,16H,(H,15,17)
InChIKeyLFAUAELPMYCASM-UHFFFAOYSA-N
MW261.66 g/mol
LogP3.40
Rot. Bonds

About 8-chloro-2-hydroxy-5H-benzo[b][1,4]benzoxazepin-6-one

8-chloro-2-hydroxy-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 71651718) has the molecular formula C13H8ClNO3 and a molecular weight of 261.66 g/mol. Its IUPAC name is 8-chloro-2-hydroxy-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name8-chloro-2-hydroxy-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID71651718
Molecular FormulaC13H8ClNO3
Molecular Weight261.66 g/mol
Exact Mass261.02
IUPAC Name8-chloro-2-hydroxy-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2ccc(O)cc2Oc2ccc(Cl)cc21
InChIInChI=1S/C13H8ClNO3/c14-7-1-4-11-9(5-7)13(17)15-10-3-2-8(16)6-12(10)18-11/h1-6,16H,(H,15,17)
InChIKeyLFAUAELPMYCASM-UHFFFAOYSA-N
XLogP3.40
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.66
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-chloro-2-hydroxy-5H-benzo[b][1,4]benzoxazepin-6-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 8-chloro-2-hydroxy-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 8-chloro-2-hydroxy-5H-benzo[b][1,4]benzoxazepin-6-one (CID 71651718) is 8-chloro-2-hydroxy-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 8-chloro-2-hydroxy-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 8-chloro-2-hydroxy-5H-benzo[b][1,4]benzoxazepin-6-one is O=C1Nc2ccc(O)cc2Oc2ccc(Cl)cc21.
What is the InChIKey of 8-chloro-2-hydroxy-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is LFAUAELPMYCASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO3/c14-7-1-4-11-9(5-7)13(17)15-10-3-2-8(16)6-12(10)18-11/h1-6,16H,(H,15,17).
What are the key properties of 8-chloro-2-hydroxy-5H-benzo[b][1,4]benzoxazepin-6-one?
8-chloro-2-hydroxy-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 261.66 g/mol, XLogP of 3.40, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-hydroxy-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 71651718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).