[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate

C17H13N3O5 — CID 7226218

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2cn3ccccc3n2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13N3O5/c1-11-5-6-12(8-14(11)20(23)24)15(21)10-25-17(22)13-9-19-7-3-2-4-16(19)18-13/h2-9H,10H2,1H3
InChIKeyBGBQOEOFWZOAQX-UHFFFAOYSA-N
MW339.31 g/mol
LogP2.59
Rot. Bonds5

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate (PubChem CID 7226218) has the molecular formula C17H13N3O5 and a molecular weight of 339.31 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate
PubChem CID7226218
Molecular FormulaC17H13N3O5
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2cn3ccccc3n2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13N3O5/c1-11-5-6-12(8-14(11)20(23)24)15(21)10-25-17(22)13-9-19-7-3-2-4-16(19)18-13/h2-9H,10H2,1H3
InChIKeyBGBQOEOFWZOAQX-UHFFFAOYSA-N
XLogP2.59
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203764
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate
CID 7226382
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 1336635
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
CID 7399343
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 7471507
N-[2-(4-imidazo[1,2-a]pyridin-2-ylanilino)-2-oxoethyl]-4-methyl-3-nitrobenzamide
CID 24598095
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-methoxybenzoate
CID 7985964
[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 955457
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228497
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658451
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824379

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate (CID 7226218) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate is Cc1ccc(C(=O)COC(=O)c2cn3ccccc3n2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate?
The InChIKey is BGBQOEOFWZOAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5/c1-11-5-6-12(8-14(11)20(23)24)15(21)10-25-17(22)13-9-19-7-3-2-4-16(19)18-13/h2-9H,10H2,1H3.
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate has a molecular weight of 339.31 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate is sourced from PubChem (CID 7226218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).