ethyl 3-(2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3-oxopropanoate

C13H14N2O5 — CID 142060411

IUPACethyl 3-(2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc2c(n1)NC(=O)C(C)O2
InChIInChI=1S/C13H14N2O5/c1-3-19-11(17)6-9(16)8-4-5-10-12(14-8)15-13(18)7(2)20-10/h4-5,7H,3,6H2,1-2H3,(H,14,15,18)
InChIKeyCBMVVUODZOXXSD-UHFFFAOYSA-N
MW278.26 g/mol
LogP0.94
Rot. Bonds4

About ethyl 3-(2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3-oxopropanoate

ethyl 3-(2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3-oxopropanoate (PubChem CID 142060411) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is ethyl 3-(2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3-oxopropanoate
PubChem CID142060411
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Nameethyl 3-(2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc2c(n1)NC(=O)C(C)O2
InChIInChI=1S/C13H14N2O5/c1-3-19-11(17)6-9(16)8-4-5-10-12(14-8)15-13(18)7(2)20-10/h4-5,7H,3,6H2,1-2H3,(H,14,15,18)
InChIKeyCBMVVUODZOXXSD-UHFFFAOYSA-N
XLogP0.94
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3-oxopropanoate (CID 142060411) is ethyl 3-(2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3-oxopropanoate is CCOC(=O)CC(=O)c1ccc2c(n1)NC(=O)C(C)O2.
What is the InChIKey of ethyl 3-(2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3-oxopropanoate?
The InChIKey is CBMVVUODZOXXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-3-19-11(17)6-9(16)8-4-5-10-12(14-8)15-13(18)7(2)20-10/h4-5,7H,3,6H2,1-2H3,(H,14,15,18).
What are the key properties of ethyl 3-(2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3-oxopropanoate?
ethyl 3-(2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3-oxopropanoate has a molecular weight of 278.26 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-3-oxopropanoate is sourced from PubChem (CID 142060411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).