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

C13H8ClNO2 — CID 11846468

IUPAC2-chloro-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2ccc(Cl)cc2Oc2ccccc21
InChIInChI=1S/C13H8ClNO2/c14-8-5-6-10-12(7-8)17-11-4-2-1-3-9(11)13(16)15-10/h1-7H,(H,15,16)
InChIKeyABEYQWUDPGUZJX-UHFFFAOYSA-N
MW245.67 g/mol
LogP3.70
Rot. Bonds

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

2-chloro-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 11846468) has the molecular formula C13H8ClNO2 and a molecular weight of 245.67 g/mol. Its IUPAC name is 2-chloro-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name2-chloro-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID11846468
Molecular FormulaC13H8ClNO2
Molecular Weight245.67 g/mol
Exact Mass245.02
IUPAC Name2-chloro-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2ccc(Cl)cc2Oc2ccccc21
InChIInChI=1S/C13H8ClNO2/c14-8-5-6-10-12(7-8)17-11-4-2-1-3-9(11)13(16)15-10/h1-7H,(H,15,16)
InChIKeyABEYQWUDPGUZJX-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 2-chloro-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 2-chloro-5H-benzo[b][1,4]benzoxazepin-6-one (CID 11846468) is 2-chloro-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 2-chloro-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 2-chloro-5H-benzo[b][1,4]benzoxazepin-6-one is O=C1Nc2ccc(Cl)cc2Oc2ccccc21.
What is the InChIKey of 2-chloro-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is ABEYQWUDPGUZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO2/c14-8-5-6-10-12(7-8)17-11-4-2-1-3-9(11)13(16)15-10/h1-7H,(H,15,16).
What are the key properties of 2-chloro-5H-benzo[b][1,4]benzoxazepin-6-one?
2-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 2-chloro-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 11846468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).