ethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate

C12H13NO4 — CID 3155598

IUPACethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCCOC(=O)CN1C(=O)COc2ccccc21
InChIInChI=1S/C12H13NO4/c1-2-16-12(15)7-13-9-5-3-4-6-10(9)17-8-11(13)14/h3-6H,2,7-8H2,1H3
InChIKeyPNKJMWWGWBCNQL-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.98
Rot. Bonds3

About ethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate

ethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate (PubChem CID 3155598) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is ethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
PubChem CID3155598
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Nameethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCCOC(=O)CN1C(=O)COc2ccccc21
InChIInChI=1S/C12H13NO4/c1-2-16-12(15)7-13-9-5-3-4-6-10(9)17-8-11(13)14/h3-6H,2,7-8H2,1H3
InChIKeyPNKJMWWGWBCNQL-UHFFFAOYSA-N
XLogP0.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
The IUPAC name of ethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate (CID 3155598) is ethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate.
What is the SMILES notation for ethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
The canonical SMILES for ethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate is CCOC(=O)CN1C(=O)COc2ccccc21.
What is the InChIKey of ethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
The InChIKey is PNKJMWWGWBCNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-2-16-12(15)7-13-9-5-3-4-6-10(9)17-8-11(13)14/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
ethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate has a molecular weight of 235.24 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate is sourced from PubChem (CID 3155598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).