9-chloro-2,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C11H12ClNO2 — CID 82231186

IUPAC9-chloro-2,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1ccc(Cl)c2c1NC(=O)CC(C)O2
InChIInChI=1S/C11H12ClNO2/c1-6-3-4-8(12)11-10(6)13-9(14)5-7(2)15-11/h3-4,7H,5H2,1-2H3,(H,13,14)
InChIKeyZKTUJWDVJUTQDE-UHFFFAOYSA-N
MW225.67 g/mol
LogP2.76
Rot. Bonds

About 9-chloro-2,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

9-chloro-2,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 82231186) has the molecular formula C11H12ClNO2 and a molecular weight of 225.67 g/mol. Its IUPAC name is 9-chloro-2,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name9-chloro-2,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID82231186
Molecular FormulaC11H12ClNO2
Molecular Weight225.67 g/mol
Exact Mass225.06
IUPAC Name9-chloro-2,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1ccc(Cl)c2c1NC(=O)CC(C)O2
InChIInChI=1S/C11H12ClNO2/c1-6-3-4-8(12)11-10(6)13-9(14)5-7(2)15-11/h3-4,7H,5H2,1-2H3,(H,13,14)
InChIKeyZKTUJWDVJUTQDE-UHFFFAOYSA-N
XLogP2.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.67
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-2,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 9-chloro-2,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 82231186) is 9-chloro-2,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 9-chloro-2,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 9-chloro-2,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is Cc1ccc(Cl)c2c1NC(=O)CC(C)O2.
What is the InChIKey of 9-chloro-2,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is ZKTUJWDVJUTQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-6-3-4-8(12)11-10(6)13-9(14)5-7(2)15-11/h3-4,7H,5H2,1-2H3,(H,13,14).
What are the key properties of 9-chloro-2,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
9-chloro-2,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 225.67 g/mol, XLogP of 2.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82231186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).