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

C17H11N5O6 — CID 23295825

IUPAC8-(3-formylpyrrol-1-yl)-1-methyl-7-nitro-4-oxo-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid
SMILESCc1c(C(=O)O)nc2c(=O)[nH]c3cc([N+](=O)[O-])c(-n4ccc(C=O)c4)cc3n12
InChIInChI=1S/C17H11N5O6/c1-8-14(17(25)26)19-15-16(24)18-10-4-13(22(27)28)12(5-11(10)21(8)15)20-3-2-9(6-20)7-23/h2-7H,1H3,(H,18,24)(H,25,26)
InChIKeyMBCSKKDIAYJEMK-UHFFFAOYSA-N
MW381.30 g/mol
LogP1.69
Rot. Bonds4

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

8-(3-formylpyrrol-1-yl)-1-methyl-7-nitro-4-oxo-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid (PubChem CID 23295825) has the molecular formula C17H11N5O6 and a molecular weight of 381.30 g/mol. Its IUPAC name is 8-(3-formylpyrrol-1-yl)-1-methyl-7-nitro-4-oxo-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name8-(3-formylpyrrol-1-yl)-1-methyl-7-nitro-4-oxo-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid
PubChem CID23295825
Molecular FormulaC17H11N5O6
Molecular Weight381.30 g/mol
Exact Mass381.07
IUPAC Name8-(3-formylpyrrol-1-yl)-1-methyl-7-nitro-4-oxo-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid
SMILESCc1c(C(=O)O)nc2c(=O)[nH]c3cc([N+](=O)[O-])c(-n4ccc(C=O)c4)cc3n12
InChIInChI=1S/C17H11N5O6/c1-8-14(17(25)26)19-15-16(24)18-10-4-13(22(27)28)12(5-11(10)21(8)15)20-3-2-9(6-20)7-23/h2-7H,1H3,(H,18,24)(H,25,26)
InChIKeyMBCSKKDIAYJEMK-UHFFFAOYSA-N
XLogP1.69
TPSA152.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

8-(3-formylpyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 11372070
ethyl 8-(3-formylpyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
CID 11418042
1-(2-ethoxycarbonyl-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxalin-8-yl)pyrrole-3-carboxylic acid
CID 11742400
8-(3-carboxypyrrol-1-yl)-7-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 11981428
ethyl 8-(3-formylpyrrol-1-yl)-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate
CID 15817046
8-(3-formylpyrrol-1-yl)-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid
CID 15817052
1-methyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid
CID 15817053
1-ethyl-8-[3-[[(4-nitrophenyl)carbamoylamino]methyl]pyrrol-1-yl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid
CID 15817055
1-methyl-8-[3-[[(4-nitrophenyl)carbamoylamino]methyl]pyrrol-1-yl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid
CID 15817056
1-methyl-4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid
CID 23295823
1-methyl-8-(2-methylimidazol-1-yl)-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid
CID 23295824
8-imidazol-1-yl-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid
CID 23295835

Frequently Asked Questions

What is the IUPAC name of 8-(3-formylpyrrol-1-yl)-1-methyl-7-nitro-4-oxo-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid?
The IUPAC name of 8-(3-formylpyrrol-1-yl)-1-methyl-7-nitro-4-oxo-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid (CID 23295825) is 8-(3-formylpyrrol-1-yl)-1-methyl-7-nitro-4-oxo-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid.
What is the SMILES notation for 8-(3-formylpyrrol-1-yl)-1-methyl-7-nitro-4-oxo-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid?
The canonical SMILES for 8-(3-formylpyrrol-1-yl)-1-methyl-7-nitro-4-oxo-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid is Cc1c(C(=O)O)nc2c(=O)[nH]c3cc([N+](=O)[O-])c(-n4ccc(C=O)c4)cc3n12.
What is the InChIKey of 8-(3-formylpyrrol-1-yl)-1-methyl-7-nitro-4-oxo-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid?
The InChIKey is MBCSKKDIAYJEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5O6/c1-8-14(17(25)26)19-15-16(24)18-10-4-13(22(27)28)12(5-11(10)21(8)15)20-3-2-9(6-20)7-23/h2-7H,1H3,(H,18,24)(H,25,26).
What are the key properties of 8-(3-formylpyrrol-1-yl)-1-methyl-7-nitro-4-oxo-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid?
8-(3-formylpyrrol-1-yl)-1-methyl-7-nitro-4-oxo-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid has a molecular weight of 381.30 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-formylpyrrol-1-yl)-1-methyl-7-nitro-4-oxo-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid is sourced from PubChem (CID 23295825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).