ethyl 8-(3-formylpyrrol-1-yl)-1-methyl-7-nitro-4-oxo-5H-imidazo[1,2-a]quinoxaline-2-carboxylate

C19H15N5O6 — CID 23295833

IUPACethyl 8-(3-formylpyrrol-1-yl)-1-methyl-7-nitro-4-oxo-5H-imidazo[1,2-a]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2c(=O)[nH]c3cc([N+](=O)[O-])c(-n4ccc(C=O)c4)cc3n2c1C
InChIInChI=1S/C19H15N5O6/c1-3-30-19(27)16-10(2)23-13-7-14(22-5-4-11(8-22)9-25)15(24(28)29)6-12(13)20-18(26)17(23)21-16/h4-9H,3H2,1-2H3,(H,20,26)
InChIKeyXEKDBLHKWKAFMS-UHFFFAOYSA-N
MW409.36 g/mol
LogP2.17
Rot. Bonds5

About ethyl 8-(3-formylpyrrol-1-yl)-1-methyl-7-nitro-4-oxo-5H-imidazo[1,2-a]quinoxaline-2-carboxylate

ethyl 8-(3-formylpyrrol-1-yl)-1-methyl-7-nitro-4-oxo-5H-imidazo[1,2-a]quinoxaline-2-carboxylate (PubChem CID 23295833) has the molecular formula C19H15N5O6 and a molecular weight of 409.36 g/mol. Its IUPAC name is ethyl 8-(3-formylpyrrol-1-yl)-1-methyl-7-nitro-4-oxo-5H-imidazo[1,2-a]quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-(3-formylpyrrol-1-yl)-1-methyl-7-nitro-4-oxo-5H-imidazo[1,2-a]quinoxaline-2-carboxylate
PubChem CID23295833
Molecular FormulaC19H15N5O6
Molecular Weight409.36 g/mol
Exact Mass409.10
IUPAC Nameethyl 8-(3-formylpyrrol-1-yl)-1-methyl-7-nitro-4-oxo-5H-imidazo[1,2-a]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2c(=O)[nH]c3cc([N+](=O)[O-])c(-n4ccc(C=O)c4)cc3n2c1C
InChIInChI=1S/C19H15N5O6/c1-3-30-19(27)16-10(2)23-13-7-14(22-5-4-11(8-22)9-25)15(24(28)29)6-12(13)20-18(26)17(23)21-16/h4-9H,3H2,1-2H3,(H,20,26)
InChIKeyXEKDBLHKWKAFMS-UHFFFAOYSA-N
XLogP2.17
TPSA141.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-(3-formylpyrrol-1-yl)-1-methyl-7-nitro-4-oxo-5H-imidazo[1,2-a]quinoxaline-2-carboxylate?
The IUPAC name of ethyl 8-(3-formylpyrrol-1-yl)-1-methyl-7-nitro-4-oxo-5H-imidazo[1,2-a]quinoxaline-2-carboxylate (CID 23295833) is ethyl 8-(3-formylpyrrol-1-yl)-1-methyl-7-nitro-4-oxo-5H-imidazo[1,2-a]quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 8-(3-formylpyrrol-1-yl)-1-methyl-7-nitro-4-oxo-5H-imidazo[1,2-a]quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 8-(3-formylpyrrol-1-yl)-1-methyl-7-nitro-4-oxo-5H-imidazo[1,2-a]quinoxaline-2-carboxylate is CCOC(=O)c1nc2c(=O)[nH]c3cc([N+](=O)[O-])c(-n4ccc(C=O)c4)cc3n2c1C.
What is the InChIKey of ethyl 8-(3-formylpyrrol-1-yl)-1-methyl-7-nitro-4-oxo-5H-imidazo[1,2-a]quinoxaline-2-carboxylate?
The InChIKey is XEKDBLHKWKAFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O6/c1-3-30-19(27)16-10(2)23-13-7-14(22-5-4-11(8-22)9-25)15(24(28)29)6-12(13)20-18(26)17(23)21-16/h4-9H,3H2,1-2H3,(H,20,26).
What are the key properties of ethyl 8-(3-formylpyrrol-1-yl)-1-methyl-7-nitro-4-oxo-5H-imidazo[1,2-a]quinoxaline-2-carboxylate?
ethyl 8-(3-formylpyrrol-1-yl)-1-methyl-7-nitro-4-oxo-5H-imidazo[1,2-a]quinoxaline-2-carboxylate has a molecular weight of 409.36 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(3-formylpyrrol-1-yl)-1-methyl-7-nitro-4-oxo-5H-imidazo[1,2-a]quinoxaline-2-carboxylate is sourced from PubChem (CID 23295833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).