9-chloro-5H-benzo[b][1,4]benzoxazepin-6-one

C13H8ClNO2 — CID 19074349

IUPAC9-chloro-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2ccccc2Oc2cc(Cl)ccc21
InChIInChI=1S/C13H8ClNO2/c14-8-5-6-9-12(7-8)17-11-4-2-1-3-10(11)15-13(9)16/h1-7H,(H,15,16)
InChIKeyUHLHEBXTYFCGIO-UHFFFAOYSA-N
MW245.67 g/mol
LogP3.70
Rot. Bonds

About 9-chloro-5H-benzo[b][1,4]benzoxazepin-6-one

9-chloro-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 19074349) has the molecular formula C13H8ClNO2 and a molecular weight of 245.67 g/mol. Its IUPAC name is 9-chloro-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name9-chloro-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID19074349
Molecular FormulaC13H8ClNO2
Molecular Weight245.67 g/mol
Exact Mass245.02
IUPAC Name9-chloro-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2ccccc2Oc2cc(Cl)ccc21
InChIInChI=1S/C13H8ClNO2/c14-8-5-6-9-12(7-8)17-11-4-2-1-3-10(11)15-13(9)16/h1-7H,(H,15,16)
InChIKeyUHLHEBXTYFCGIO-UHFFFAOYSA-N
XLogP3.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 9-chloro-5H-benzo[b][1,4]benzoxazepin-6-one (CID 19074349) is 9-chloro-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 9-chloro-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 9-chloro-5H-benzo[b][1,4]benzoxazepin-6-one is O=C1Nc2ccccc2Oc2cc(Cl)ccc21.
What is the InChIKey of 9-chloro-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is UHLHEBXTYFCGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO2/c14-8-5-6-9-12(7-8)17-11-4-2-1-3-10(11)15-13(9)16/h1-7H,(H,15,16).
What are the key properties of 9-chloro-5H-benzo[b][1,4]benzoxazepin-6-one?
9-chloro-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 245.67 g/mol, XLogP of 3.70, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 19074349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).