2-(3,4-dichlorophenyl)-3H-4,1-benzoxazepin-5-one

C15H9Cl2NO2 — CID 27183736

IUPAC2-(3,4-dichlorophenyl)-3H-4,1-benzoxazepin-5-one
SMILESO=C1OCC(c2ccc(Cl)c(Cl)c2)=Nc2ccccc21
InChIInChI=1S/C15H9Cl2NO2/c16-11-6-5-9(7-12(11)17)14-8-20-15(19)10-3-1-2-4-13(10)18-14/h1-7H,8H2
InChIKeyCYAOLGPGCSRDRU-UHFFFAOYSA-N
MW306.15 g/mol
LogP4.28
Rot. Bonds1

About 2-(3,4-dichlorophenyl)-3H-4,1-benzoxazepin-5-one

2-(3,4-dichlorophenyl)-3H-4,1-benzoxazepin-5-one (PubChem CID 27183736) has the molecular formula C15H9Cl2NO2 and a molecular weight of 306.15 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-3H-4,1-benzoxazepin-5-one.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-3H-4,1-benzoxazepin-5-one
PubChem CID27183736
Molecular FormulaC15H9Cl2NO2
Molecular Weight306.15 g/mol
Exact Mass305.00
IUPAC Name2-(3,4-dichlorophenyl)-3H-4,1-benzoxazepin-5-one
SMILESO=C1OCC(c2ccc(Cl)c(Cl)c2)=Nc2ccccc21
InChIInChI=1S/C15H9Cl2NO2/c16-11-6-5-9(7-12(11)17)14-8-20-15(19)10-3-1-2-4-13(10)18-14/h1-7H,8H2
InChIKeyCYAOLGPGCSRDRU-UHFFFAOYSA-N
XLogP4.28
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-Chlorophenyl)-4H-3,1-benzoxazin-4-one
CID 702833
7-Chloro-2-(2-chlorophenyl)-4h-3,1-benzoxazin-4-one
CID 294661
7-chloro-2-(2-fluorophenyl)-4H-3,1-benzoxazin-4-one
CID 709886
2-(3-Chlorophenyl)-6-methyl-4H-3,1-benzoxazin-4-one
CID 317080
2-(4-Chlorophenyl)-4H-benzo[d][1,3]oxazin-4-one
CID 708458
7-chloro-2-(2-methylphenyl)-4H-3,1-benzoxazin-4-one
CID 292872
7-Chloro-2-phenyl-4h-3,1-benzoxazin-4-one
CID 292879
6-Chloro-2-(2-iodophenyl)-4H-3,1-benzoxazin-4-one
CID 615914
8-chloro-2-(2-chlorophenyl)-4H-3,1-benzoxazin-4-one
CID 44399391
2-(2-Chlorophenyl)-4H-3,1-benzoxazin-4-one
CID 722879
2-[(E)-2-(2-chlorophenyl)ethenyl]-3,1-benzoxazin-4-one
CID 12722020
8-chloro-2-(2'-methylphenyl)-4H-benzo[d][1,3]oxazin-4-one
CID 44399005

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-3H-4,1-benzoxazepin-5-one?
The IUPAC name of 2-(3,4-dichlorophenyl)-3H-4,1-benzoxazepin-5-one (CID 27183736) is 2-(3,4-dichlorophenyl)-3H-4,1-benzoxazepin-5-one.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-3H-4,1-benzoxazepin-5-one?
The canonical SMILES for 2-(3,4-dichlorophenyl)-3H-4,1-benzoxazepin-5-one is O=C1OCC(c2ccc(Cl)c(Cl)c2)=Nc2ccccc21.
What is the InChIKey of 2-(3,4-dichlorophenyl)-3H-4,1-benzoxazepin-5-one?
The InChIKey is CYAOLGPGCSRDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2NO2/c16-11-6-5-9(7-12(11)17)14-8-20-15(19)10-3-1-2-4-13(10)18-14/h1-7H,8H2.
What are the key properties of 2-(3,4-dichlorophenyl)-3H-4,1-benzoxazepin-5-one?
2-(3,4-dichlorophenyl)-3H-4,1-benzoxazepin-5-one has a molecular weight of 306.15 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-3H-4,1-benzoxazepin-5-one is sourced from PubChem (CID 27183736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).