ethyl 3-oxo-4H-quinoxaline-2-carboxylate;methyl 8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

C20H23N3O5 — CID 159432928

IUPACethyl 3-oxo-4H-quinoxaline-2-carboxylate;methyl 8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCCOC(=O)c1nc2ccccc2[nH]c1=O.COC(=O)N1C2C=CC1CCC2
InChIInChI=1S/C11H10N2O3.C9H13NO2/c1-2-16-11(15)9-10(14)13-8-6-4-3-5-7(8)12-9;1-12-9(11)10-7-3-2-4-8(10)6-5-7/h3-6H,2H2,1H3,(H,13,14);5-8H,2-4H2,1H3
InChIKeyLRFDKZOZANURGB-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.65
Rot. Bonds2

About ethyl 3-oxo-4H-quinoxaline-2-carboxylate;methyl 8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

ethyl 3-oxo-4H-quinoxaline-2-carboxylate;methyl 8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (PubChem CID 159432928) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is ethyl 3-oxo-4H-quinoxaline-2-carboxylate;methyl 8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-4H-quinoxaline-2-carboxylate;methyl 8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
PubChem CID159432928
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Nameethyl 3-oxo-4H-quinoxaline-2-carboxylate;methyl 8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCCOC(=O)c1nc2ccccc2[nH]c1=O.COC(=O)N1C2C=CC1CCC2
InChIInChI=1S/C11H10N2O3.C9H13NO2/c1-2-16-11(15)9-10(14)13-8-6-4-3-5-7(8)12-9;1-12-9(11)10-7-3-2-4-8(10)6-5-7/h3-6H,2H2,1H3,(H,13,14);5-8H,2-4H2,1H3
InChIKeyLRFDKZOZANURGB-UHFFFAOYSA-N
XLogP2.65
TPSA101.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-4H-quinoxaline-2-carboxylate;methyl 8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The IUPAC name of ethyl 3-oxo-4H-quinoxaline-2-carboxylate;methyl 8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (CID 159432928) is ethyl 3-oxo-4H-quinoxaline-2-carboxylate;methyl 8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.
What is the SMILES notation for ethyl 3-oxo-4H-quinoxaline-2-carboxylate;methyl 8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The canonical SMILES for ethyl 3-oxo-4H-quinoxaline-2-carboxylate;methyl 8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is CCOC(=O)c1nc2ccccc2[nH]c1=O.COC(=O)N1C2C=CC1CCC2.
What is the InChIKey of ethyl 3-oxo-4H-quinoxaline-2-carboxylate;methyl 8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The InChIKey is LRFDKZOZANURGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3.C9H13NO2/c1-2-16-11(15)9-10(14)13-8-6-4-3-5-7(8)12-9;1-12-9(11)10-7-3-2-4-8(10)6-5-7/h3-6H,2H2,1H3,(H,13,14);5-8H,2-4H2,1H3.
What are the key properties of ethyl 3-oxo-4H-quinoxaline-2-carboxylate;methyl 8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
ethyl 3-oxo-4H-quinoxaline-2-carboxylate;methyl 8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate has a molecular weight of 385.42 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4H-quinoxaline-2-carboxylate;methyl 8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is sourced from PubChem (CID 159432928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).