methyl 2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)acetate

C13H15NO4 — CID 96536580

IUPACmethyl 2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)acetate
SMILESCOC(=O)Cc1ccc2c(c1)OC(C)(C)C(=O)N2
InChIInChI=1S/C13H15NO4/c1-13(2)12(16)14-9-5-4-8(6-10(9)18-13)7-11(15)17-3/h4-6H,7H2,1-3H3,(H,14,16)
InChIKeyUWQNYPXWJSCCOX-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.51
Rot. Bonds2

About methyl 2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)acetate

methyl 2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)acetate (PubChem CID 96536580) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)acetate
PubChem CID96536580
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl 2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)acetate
SMILESCOC(=O)Cc1ccc2c(c1)OC(C)(C)C(=O)N2
InChIInChI=1S/C13H15NO4/c1-13(2)12(16)14-9-5-4-8(6-10(9)18-13)7-11(15)17-3/h4-6H,7H2,1-3H3,(H,14,16)
InChIKeyUWQNYPXWJSCCOX-UHFFFAOYSA-N
XLogP1.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)acetate?
The IUPAC name of methyl 2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)acetate (CID 96536580) is methyl 2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)acetate.
What is the SMILES notation for methyl 2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)acetate?
The canonical SMILES for methyl 2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)acetate is COC(=O)Cc1ccc2c(c1)OC(C)(C)C(=O)N2.
What is the InChIKey of methyl 2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)acetate?
The InChIKey is UWQNYPXWJSCCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-13(2)12(16)14-9-5-4-8(6-10(9)18-13)7-11(15)17-3/h4-6H,7H2,1-3H3,(H,14,16).
What are the key properties of methyl 2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)acetate?
methyl 2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)acetate has a molecular weight of 249.27 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)acetate is sourced from PubChem (CID 96536580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).