1,2-dimethyl-11H-benzo[b][4,1]benzoxazepin-6-one

C15H13NO2 — CID 125471235

IUPAC1,2-dimethyl-11H-benzo[b][4,1]benzoxazepin-6-one
SMILESCc1ccc2c(c1C)Nc1ccccc1C(=O)O2
InChIInChI=1S/C15H13NO2/c1-9-7-8-13-14(10(9)2)16-12-6-4-3-5-11(12)15(17)18-13/h3-8,16H,1-2H3
InChIKeyOCGFIBRQUADOIO-UHFFFAOYSA-N
MW239.27 g/mol
LogP3.58
Rot. Bonds

About 1,2-dimethyl-11H-benzo[b][4,1]benzoxazepin-6-one

1,2-dimethyl-11H-benzo[b][4,1]benzoxazepin-6-one (PubChem CID 125471235) has the molecular formula C15H13NO2 and a molecular weight of 239.27 g/mol. Its IUPAC name is 1,2-dimethyl-11H-benzo[b][4,1]benzoxazepin-6-one.

Molecular Properties

Compound Name1,2-dimethyl-11H-benzo[b][4,1]benzoxazepin-6-one
PubChem CID125471235
Molecular FormulaC15H13NO2
Molecular Weight239.27 g/mol
Exact Mass239.09
IUPAC Name1,2-dimethyl-11H-benzo[b][4,1]benzoxazepin-6-one
SMILESCc1ccc2c(c1C)Nc1ccccc1C(=O)O2
InChIInChI=1S/C15H13NO2/c1-9-7-8-13-14(10(9)2)16-12-6-4-3-5-11(12)15(17)18-13/h3-8,16H,1-2H3
InChIKeyOCGFIBRQUADOIO-UHFFFAOYSA-N
XLogP3.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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bis(2-benzofuran-1,3-dione);ethane
CID 143680396
11-(2,4-dimethylphenyl)benzo[c][1,5]benzoxazepin-6-one
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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-11H-benzo[b][4,1]benzoxazepin-6-one?
The IUPAC name of 1,2-dimethyl-11H-benzo[b][4,1]benzoxazepin-6-one (CID 125471235) is 1,2-dimethyl-11H-benzo[b][4,1]benzoxazepin-6-one.
What is the SMILES notation for 1,2-dimethyl-11H-benzo[b][4,1]benzoxazepin-6-one?
The canonical SMILES for 1,2-dimethyl-11H-benzo[b][4,1]benzoxazepin-6-one is Cc1ccc2c(c1C)Nc1ccccc1C(=O)O2.
What is the InChIKey of 1,2-dimethyl-11H-benzo[b][4,1]benzoxazepin-6-one?
The InChIKey is OCGFIBRQUADOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2/c1-9-7-8-13-14(10(9)2)16-12-6-4-3-5-11(12)15(17)18-13/h3-8,16H,1-2H3.
What are the key properties of 1,2-dimethyl-11H-benzo[b][4,1]benzoxazepin-6-one?
1,2-dimethyl-11H-benzo[b][4,1]benzoxazepin-6-one has a molecular weight of 239.27 g/mol, XLogP of 3.58, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-11H-benzo[b][4,1]benzoxazepin-6-one is sourced from PubChem (CID 125471235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).