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

C12H11NO5 — CID 3568603

IUPACethyl 2-(2,4-dioxo-3,1-benzoxazin-1-yl)acetate
SMILESCCOC(=O)Cn1c(=O)oc(=O)c2ccccc21
InChIInChI=1S/C12H11NO5/c1-2-17-10(14)7-13-9-6-4-3-5-8(9)11(15)18-12(13)16/h3-6H,2,7H2,1H3
InChIKeyDOUCORPAKHZFHM-UHFFFAOYSA-N
MW249.22 g/mol
LogP0.52
Rot. Bonds3

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

ethyl 2-(2,4-dioxo-3,1-benzoxazin-1-yl)acetate (PubChem CID 3568603) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is ethyl 2-(2,4-dioxo-3,1-benzoxazin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,4-dioxo-3,1-benzoxazin-1-yl)acetate
PubChem CID3568603
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Nameethyl 2-(2,4-dioxo-3,1-benzoxazin-1-yl)acetate
SMILESCCOC(=O)Cn1c(=O)oc(=O)c2ccccc21
InChIInChI=1S/C12H11NO5/c1-2-17-10(14)7-13-9-6-4-3-5-8(9)11(15)18-12(13)16/h3-6H,2,7H2,1H3
InChIKeyDOUCORPAKHZFHM-UHFFFAOYSA-N
XLogP0.52
TPSA78.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,4-dioxo-3,1-benzoxazin-1-yl)acetate?
The IUPAC name of ethyl 2-(2,4-dioxo-3,1-benzoxazin-1-yl)acetate (CID 3568603) is ethyl 2-(2,4-dioxo-3,1-benzoxazin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(2,4-dioxo-3,1-benzoxazin-1-yl)acetate?
The canonical SMILES for ethyl 2-(2,4-dioxo-3,1-benzoxazin-1-yl)acetate is CCOC(=O)Cn1c(=O)oc(=O)c2ccccc21.
What is the InChIKey of ethyl 2-(2,4-dioxo-3,1-benzoxazin-1-yl)acetate?
The InChIKey is DOUCORPAKHZFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c1-2-17-10(14)7-13-9-6-4-3-5-8(9)11(15)18-12(13)16/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 2-(2,4-dioxo-3,1-benzoxazin-1-yl)acetate?
ethyl 2-(2,4-dioxo-3,1-benzoxazin-1-yl)acetate has a molecular weight of 249.22 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,4-dioxo-3,1-benzoxazin-1-yl)acetate is sourced from PubChem (CID 3568603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).