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

C13H16ClNO2 — CID 82232572

IUPAC9-chloro-3,3,5,6-tetramethyl-2H-1,5-benzoxazepin-4-one
SMILESCc1ccc(Cl)c2c1N(C)C(=O)C(C)(C)CO2
InChIInChI=1S/C13H16ClNO2/c1-8-5-6-9(14)11-10(8)15(4)12(16)13(2,3)7-17-11/h5-6H,7H2,1-4H3
InChIKeyZCLRIYPAAVJNHQ-UHFFFAOYSA-N
MW253.73 g/mol
LogP3.03
Rot. Bonds

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

9-chloro-3,3,5,6-tetramethyl-2H-1,5-benzoxazepin-4-one (PubChem CID 82232572) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 9-chloro-3,3,5,6-tetramethyl-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name9-chloro-3,3,5,6-tetramethyl-2H-1,5-benzoxazepin-4-one
PubChem CID82232572
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name9-chloro-3,3,5,6-tetramethyl-2H-1,5-benzoxazepin-4-one
SMILESCc1ccc(Cl)c2c1N(C)C(=O)C(C)(C)CO2
InChIInChI=1S/C13H16ClNO2/c1-8-5-6-9(14)11-10(8)15(4)12(16)13(2,3)7-17-11/h5-6H,7H2,1-4H3
InChIKeyZCLRIYPAAVJNHQ-UHFFFAOYSA-N
XLogP3.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-3,3,5,6-tetramethyl-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 9-chloro-3,3,5,6-tetramethyl-2H-1,5-benzoxazepin-4-one (CID 82232572) is 9-chloro-3,3,5,6-tetramethyl-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 9-chloro-3,3,5,6-tetramethyl-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 9-chloro-3,3,5,6-tetramethyl-2H-1,5-benzoxazepin-4-one is Cc1ccc(Cl)c2c1N(C)C(=O)C(C)(C)CO2.
What is the InChIKey of 9-chloro-3,3,5,6-tetramethyl-2H-1,5-benzoxazepin-4-one?
The InChIKey is ZCLRIYPAAVJNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-8-5-6-9(14)11-10(8)15(4)12(16)13(2,3)7-17-11/h5-6H,7H2,1-4H3.
What are the key properties of 9-chloro-3,3,5,6-tetramethyl-2H-1,5-benzoxazepin-4-one?
9-chloro-3,3,5,6-tetramethyl-2H-1,5-benzoxazepin-4-one has a molecular weight of 253.73 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-3,3,5,6-tetramethyl-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82232572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).