ethyl 2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate

C11H12N2O4 — CID 3813418

IUPACethyl 2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate
SMILESCCOC(=O)C1(C)Oc2cccnc2NC1=O
InChIInChI=1S/C11H12N2O4/c1-3-16-10(15)11(2)9(14)13-8-7(17-11)5-4-6-12-8/h4-6H,3H2,1-2H3,(H,12,13,14)
InChIKeyONAUSXBUFNGCCQ-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.73
Rot. Bonds2

About ethyl 2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate

ethyl 2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate (PubChem CID 3813418) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is ethyl 2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate
PubChem CID3813418
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Nameethyl 2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate
SMILESCCOC(=O)C1(C)Oc2cccnc2NC1=O
InChIInChI=1S/C11H12N2O4/c1-3-16-10(15)11(2)9(14)13-8-7(17-11)5-4-6-12-8/h4-6H,3H2,1-2H3,(H,12,13,14)
InChIKeyONAUSXBUFNGCCQ-UHFFFAOYSA-N
XLogP0.73
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate?
The IUPAC name of ethyl 2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate (CID 3813418) is ethyl 2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate.
What is the SMILES notation for ethyl 2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate?
The canonical SMILES for ethyl 2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate is CCOC(=O)C1(C)Oc2cccnc2NC1=O.
What is the InChIKey of ethyl 2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate?
The InChIKey is ONAUSXBUFNGCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-3-16-10(15)11(2)9(14)13-8-7(17-11)5-4-6-12-8/h4-6H,3H2,1-2H3,(H,12,13,14).
What are the key properties of ethyl 2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate?
ethyl 2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate has a molecular weight of 236.23 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate is sourced from PubChem (CID 3813418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).