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

C20H14N2O5 — CID 12046912

IUPACethyl 1,2,4-trioxo-5-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate
SMILESCCOC(=O)C1=C2C(=O)N(c3ccccc3)c3ccccc3N2C(=O)C1=O
InChIInChI=1S/C20H14N2O5/c1-2-27-20(26)15-16-18(24)21(12-8-4-3-5-9-12)13-10-6-7-11-14(13)22(16)19(25)17(15)23/h3-11H,2H2,1H3
InChIKeyUYQNZIZPRBLFLQ-UHFFFAOYSA-N
MW362.34 g/mol
LogP2.10
Rot. Bonds3

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

ethyl 1,2,4-trioxo-5-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate (PubChem CID 12046912) has the molecular formula C20H14N2O5 and a molecular weight of 362.34 g/mol. Its IUPAC name is ethyl 1,2,4-trioxo-5-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,2,4-trioxo-5-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate
PubChem CID12046912
Molecular FormulaC20H14N2O5
Molecular Weight362.34 g/mol
Exact Mass362.09
IUPAC Nameethyl 1,2,4-trioxo-5-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate
SMILESCCOC(=O)C1=C2C(=O)N(c3ccccc3)c3ccccc3N2C(=O)C1=O
InChIInChI=1S/C20H14N2O5/c1-2-27-20(26)15-16-18(24)21(12-8-4-3-5-9-12)13-10-6-7-11-14(13)22(16)19(25)17(15)23/h3-11H,2H2,1H3
InChIKeyUYQNZIZPRBLFLQ-UHFFFAOYSA-N
XLogP2.10
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 52.10
H-Bond Donors ≤ 50
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-5-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate?
The IUPAC name of ethyl 1,2,4-trioxo-5-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate (CID 12046912) is ethyl 1,2,4-trioxo-5-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate.
What is the SMILES notation for ethyl 1,2,4-trioxo-5-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate?
The canonical SMILES for ethyl 1,2,4-trioxo-5-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate is CCOC(=O)C1=C2C(=O)N(c3ccccc3)c3ccccc3N2C(=O)C1=O.
What is the InChIKey of ethyl 1,2,4-trioxo-5-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate?
The InChIKey is UYQNZIZPRBLFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O5/c1-2-27-20(26)15-16-18(24)21(12-8-4-3-5-9-12)13-10-6-7-11-14(13)22(16)19(25)17(15)23/h3-11H,2H2,1H3.
What are the key properties of ethyl 1,2,4-trioxo-5-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate?
ethyl 1,2,4-trioxo-5-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate has a molecular weight of 362.34 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2,4-trioxo-5-phenylpyrrolo[1,2-a]quinoxaline-3-carboxylate is sourced from PubChem (CID 12046912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).