3-chloro-3-phenyl-2,5-dihydro-1,5-benzoxazepin-4-one

C15H12ClNO2 — CID 102156638

IUPAC3-chloro-3-phenyl-2,5-dihydro-1,5-benzoxazepin-4-one
SMILESO=C1Nc2ccccc2OCC1(Cl)c1ccccc1
InChIInChI=1S/C15H12ClNO2/c16-15(11-6-2-1-3-7-11)10-19-13-9-5-4-8-12(13)17-14(15)18/h1-9H,10H2,(H,17,18)
InChIKeyONXLPUDOHSJMKH-UHFFFAOYSA-N
MW273.72 g/mol
LogP3.15
Rot. Bonds1

About 3-chloro-3-phenyl-2,5-dihydro-1,5-benzoxazepin-4-one

3-chloro-3-phenyl-2,5-dihydro-1,5-benzoxazepin-4-one (PubChem CID 102156638) has the molecular formula C15H12ClNO2 and a molecular weight of 273.72 g/mol. Its IUPAC name is 3-chloro-3-phenyl-2,5-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name3-chloro-3-phenyl-2,5-dihydro-1,5-benzoxazepin-4-one
PubChem CID102156638
Molecular FormulaC15H12ClNO2
Molecular Weight273.72 g/mol
Exact Mass273.06
IUPAC Name3-chloro-3-phenyl-2,5-dihydro-1,5-benzoxazepin-4-one
SMILESO=C1Nc2ccccc2OCC1(Cl)c1ccccc1
InChIInChI=1S/C15H12ClNO2/c16-15(11-6-2-1-3-7-11)10-19-13-9-5-4-8-12(13)17-14(15)18/h1-9H,10H2,(H,17,18)
InChIKeyONXLPUDOHSJMKH-UHFFFAOYSA-N
XLogP3.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-phenyl-2,5-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 3-chloro-3-phenyl-2,5-dihydro-1,5-benzoxazepin-4-one (CID 102156638) is 3-chloro-3-phenyl-2,5-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 3-chloro-3-phenyl-2,5-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 3-chloro-3-phenyl-2,5-dihydro-1,5-benzoxazepin-4-one is O=C1Nc2ccccc2OCC1(Cl)c1ccccc1.
What is the InChIKey of 3-chloro-3-phenyl-2,5-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is ONXLPUDOHSJMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO2/c16-15(11-6-2-1-3-7-11)10-19-13-9-5-4-8-12(13)17-14(15)18/h1-9H,10H2,(H,17,18).
What are the key properties of 3-chloro-3-phenyl-2,5-dihydro-1,5-benzoxazepin-4-one?
3-chloro-3-phenyl-2,5-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 273.72 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-phenyl-2,5-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 102156638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).