8-chloro-4,5-dihydro-3H-1,5-benzoxazepin-2-one

C9H8ClNO2 — CID 84667919

IUPAC8-chloro-4,5-dihydro-3H-1,5-benzoxazepin-2-one
SMILESO=C1CCNc2ccc(Cl)cc2O1
InChIInChI=1S/C9H8ClNO2/c10-6-1-2-7-8(5-6)13-9(12)3-4-11-7/h1-2,5,11H,3-4H2
InChIKeyMHSCWJKKKSMTRG-UHFFFAOYSA-N
MW197.62 g/mol
LogP2.06
Rot. Bonds

About 8-chloro-4,5-dihydro-3H-1,5-benzoxazepin-2-one

8-chloro-4,5-dihydro-3H-1,5-benzoxazepin-2-one (PubChem CID 84667919) has the molecular formula C9H8ClNO2 and a molecular weight of 197.62 g/mol. Its IUPAC name is 8-chloro-4,5-dihydro-3H-1,5-benzoxazepin-2-one.

Molecular Properties

Compound Name8-chloro-4,5-dihydro-3H-1,5-benzoxazepin-2-one
PubChem CID84667919
Molecular FormulaC9H8ClNO2
Molecular Weight197.62 g/mol
Exact Mass197.02
IUPAC Name8-chloro-4,5-dihydro-3H-1,5-benzoxazepin-2-one
SMILESO=C1CCNc2ccc(Cl)cc2O1
InChIInChI=1S/C9H8ClNO2/c10-6-1-2-7-8(5-6)13-9(12)3-4-11-7/h1-2,5,11H,3-4H2
InChIKeyMHSCWJKKKSMTRG-UHFFFAOYSA-N
XLogP2.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 52.06
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

8-chloro-2,3,4,5-tetrahydro-1H-1-benzazocin-6-one
CID 142567432
7-chloro-3,3-dimethyl-4H-1,4-benzoxazin-2-one
CID 115095195
2,7-dichloro-10H-phenoxazine
CID 139887196
7-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;ethane
CID 156641344
7-chlorospiro[4H-1,4-benzoxazine-2,1'-cyclopropane]-3-one
CID 115097111
8-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-4-one
CID 115099852
8-chloro-3,3-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one
CID 115098498
6-chloro-3,4-dihydro-1H-quinolin-2-one
CID 11240825
7-chloro-2-(3-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 81429876
azepan-3-ol;3,7-dichloro-10H-phenoxazine
CID 144987793
7-chloro-4H-1,3-benzodioxin-2-one
CID 84769510
3-(4-chloro-2-fluorophenyl)piperazin-2-one
CID 114859928

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4,5-dihydro-3H-1,5-benzoxazepin-2-one?
The IUPAC name of 8-chloro-4,5-dihydro-3H-1,5-benzoxazepin-2-one (CID 84667919) is 8-chloro-4,5-dihydro-3H-1,5-benzoxazepin-2-one.
What is the SMILES notation for 8-chloro-4,5-dihydro-3H-1,5-benzoxazepin-2-one?
The canonical SMILES for 8-chloro-4,5-dihydro-3H-1,5-benzoxazepin-2-one is O=C1CCNc2ccc(Cl)cc2O1.
What is the InChIKey of 8-chloro-4,5-dihydro-3H-1,5-benzoxazepin-2-one?
The InChIKey is MHSCWJKKKSMTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO2/c10-6-1-2-7-8(5-6)13-9(12)3-4-11-7/h1-2,5,11H,3-4H2.
What are the key properties of 8-chloro-4,5-dihydro-3H-1,5-benzoxazepin-2-one?
8-chloro-4,5-dihydro-3H-1,5-benzoxazepin-2-one has a molecular weight of 197.62 g/mol, XLogP of 2.06, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4,5-dihydro-3H-1,5-benzoxazepin-2-one is sourced from PubChem (CID 84667919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).