ethyl 1,2,4-trioxo-5H-pyrrolo[1,2-a]quinoxaline-3-carboxylate

C14H10N2O5 — CID 11392020

IUPACethyl 1,2,4-trioxo-5H-pyrrolo[1,2-a]quinoxaline-3-carboxylate
SMILESCCOC(=O)C1=C2C(=O)Nc3ccccc3N2C(=O)C1=O
InChIInChI=1S/C14H10N2O5/c1-2-21-14(20)9-10-12(18)15-7-5-3-4-6-8(7)16(10)13(19)11(9)17/h3-6H,2H2,1H3,(H,15,18)
InChIKeyPQXUGNBBLATRMP-UHFFFAOYSA-N
MW286.24 g/mol
LogP0.37
Rot. Bonds2

About ethyl 1,2,4-trioxo-5H-pyrrolo[1,2-a]quinoxaline-3-carboxylate

ethyl 1,2,4-trioxo-5H-pyrrolo[1,2-a]quinoxaline-3-carboxylate (PubChem CID 11392020) has the molecular formula C14H10N2O5 and a molecular weight of 286.24 g/mol. Its IUPAC name is ethyl 1,2,4-trioxo-5H-pyrrolo[1,2-a]quinoxaline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,2,4-trioxo-5H-pyrrolo[1,2-a]quinoxaline-3-carboxylate
PubChem CID11392020
Molecular FormulaC14H10N2O5
Molecular Weight286.24 g/mol
Exact Mass286.06
IUPAC Nameethyl 1,2,4-trioxo-5H-pyrrolo[1,2-a]quinoxaline-3-carboxylate
SMILESCCOC(=O)C1=C2C(=O)Nc3ccccc3N2C(=O)C1=O
InChIInChI=1S/C14H10N2O5/c1-2-21-14(20)9-10-12(18)15-7-5-3-4-6-8(7)16(10)13(19)11(9)17/h3-6H,2H2,1H3,(H,15,18)
InChIKeyPQXUGNBBLATRMP-UHFFFAOYSA-N
XLogP0.37
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,2,4-trioxo-5H-pyrrolo[1,2-a]quinoxaline-3-carboxylate?
The IUPAC name of ethyl 1,2,4-trioxo-5H-pyrrolo[1,2-a]quinoxaline-3-carboxylate (CID 11392020) is ethyl 1,2,4-trioxo-5H-pyrrolo[1,2-a]quinoxaline-3-carboxylate.
What is the SMILES notation for ethyl 1,2,4-trioxo-5H-pyrrolo[1,2-a]quinoxaline-3-carboxylate?
The canonical SMILES for ethyl 1,2,4-trioxo-5H-pyrrolo[1,2-a]quinoxaline-3-carboxylate is CCOC(=O)C1=C2C(=O)Nc3ccccc3N2C(=O)C1=O.
What is the InChIKey of ethyl 1,2,4-trioxo-5H-pyrrolo[1,2-a]quinoxaline-3-carboxylate?
The InChIKey is PQXUGNBBLATRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O5/c1-2-21-14(20)9-10-12(18)15-7-5-3-4-6-8(7)16(10)13(19)11(9)17/h3-6H,2H2,1H3,(H,15,18).
What are the key properties of ethyl 1,2,4-trioxo-5H-pyrrolo[1,2-a]quinoxaline-3-carboxylate?
ethyl 1,2,4-trioxo-5H-pyrrolo[1,2-a]quinoxaline-3-carboxylate has a molecular weight of 286.24 g/mol, XLogP of 0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2,4-trioxo-5H-pyrrolo[1,2-a]quinoxaline-3-carboxylate is sourced from PubChem (CID 11392020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).