3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepine-8-carboxylic acid

C13H15NO4 — CID 82232413

IUPAC3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepine-8-carboxylic acid
SMILESCN1C(=O)C(C)(C)COc2cc(C(=O)O)ccc21
InChIInChI=1S/C13H15NO4/c1-13(2)7-18-10-6-8(11(15)16)4-5-9(10)14(3)12(13)17/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyPMCIQYRYTYKKNT-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.77
Rot. Bonds1

About 3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepine-8-carboxylic acid

3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepine-8-carboxylic acid (PubChem CID 82232413) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepine-8-carboxylic acid.

Molecular Properties

Compound Name3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepine-8-carboxylic acid
PubChem CID82232413
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepine-8-carboxylic acid
SMILESCN1C(=O)C(C)(C)COc2cc(C(=O)O)ccc21
InChIInChI=1S/C13H15NO4/c1-13(2)7-18-10-6-8(11(15)16)4-5-9(10)14(3)12(13)17/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyPMCIQYRYTYKKNT-UHFFFAOYSA-N
XLogP1.77
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepine-8-carboxylic acid?
The IUPAC name of 3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepine-8-carboxylic acid (CID 82232413) is 3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepine-8-carboxylic acid.
What is the SMILES notation for 3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepine-8-carboxylic acid?
The canonical SMILES for 3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepine-8-carboxylic acid is CN1C(=O)C(C)(C)COc2cc(C(=O)O)ccc21.
What is the InChIKey of 3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepine-8-carboxylic acid?
The InChIKey is PMCIQYRYTYKKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-13(2)7-18-10-6-8(11(15)16)4-5-9(10)14(3)12(13)17/h4-6H,7H2,1-3H3,(H,15,16).
What are the key properties of 3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepine-8-carboxylic acid?
3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepine-8-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepine-8-carboxylic acid is sourced from PubChem (CID 82232413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).