methyl 2-(1-acetyl-4-methyl-5-oxo-4-propan-2-ylimidazol-2-yl)-1-oxidopyridin-1-ium-3-carboxylate

C16H19N3O5 — CID 13246889

IUPACmethyl 2-(1-acetyl-4-methyl-5-oxo-4-propan-2-ylimidazol-2-yl)-1-oxidopyridin-1-ium-3-carboxylate
SMILESCOC(=O)c1ccc[n+]([O-])c1C1=NC(C)(C(C)C)C(=O)N1C(C)=O
InChIInChI=1S/C16H19N3O5/c1-9(2)16(4)15(22)19(10(3)20)13(17-16)12-11(14(21)24-5)7-6-8-18(12)23/h6-9H,1-5H3
InChIKeyMPRXPUYVUHRECX-UHFFFAOYSA-N
MW333.34 g/mol
LogP0.66
Rot. Bonds3

About methyl 2-(1-acetyl-4-methyl-5-oxo-4-propan-2-ylimidazol-2-yl)-1-oxidopyridin-1-ium-3-carboxylate

methyl 2-(1-acetyl-4-methyl-5-oxo-4-propan-2-ylimidazol-2-yl)-1-oxidopyridin-1-ium-3-carboxylate (PubChem CID 13246889) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is methyl 2-(1-acetyl-4-methyl-5-oxo-4-propan-2-ylimidazol-2-yl)-1-oxidopyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-acetyl-4-methyl-5-oxo-4-propan-2-ylimidazol-2-yl)-1-oxidopyridin-1-ium-3-carboxylate
PubChem CID13246889
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Namemethyl 2-(1-acetyl-4-methyl-5-oxo-4-propan-2-ylimidazol-2-yl)-1-oxidopyridin-1-ium-3-carboxylate
SMILESCOC(=O)c1ccc[n+]([O-])c1C1=NC(C)(C(C)C)C(=O)N1C(C)=O
InChIInChI=1S/C16H19N3O5/c1-9(2)16(4)15(22)19(10(3)20)13(17-16)12-11(14(21)24-5)7-6-8-18(12)23/h6-9H,1-5H3
InChIKeyMPRXPUYVUHRECX-UHFFFAOYSA-N
XLogP0.66
TPSA102.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-acetyl-4-methyl-5-oxo-4-propan-2-ylimidazol-2-yl)-1-oxidopyridin-1-ium-3-carboxylate?
The IUPAC name of methyl 2-(1-acetyl-4-methyl-5-oxo-4-propan-2-ylimidazol-2-yl)-1-oxidopyridin-1-ium-3-carboxylate (CID 13246889) is methyl 2-(1-acetyl-4-methyl-5-oxo-4-propan-2-ylimidazol-2-yl)-1-oxidopyridin-1-ium-3-carboxylate.
What is the SMILES notation for methyl 2-(1-acetyl-4-methyl-5-oxo-4-propan-2-ylimidazol-2-yl)-1-oxidopyridin-1-ium-3-carboxylate?
The canonical SMILES for methyl 2-(1-acetyl-4-methyl-5-oxo-4-propan-2-ylimidazol-2-yl)-1-oxidopyridin-1-ium-3-carboxylate is COC(=O)c1ccc[n+]([O-])c1C1=NC(C)(C(C)C)C(=O)N1C(C)=O.
What is the InChIKey of methyl 2-(1-acetyl-4-methyl-5-oxo-4-propan-2-ylimidazol-2-yl)-1-oxidopyridin-1-ium-3-carboxylate?
The InChIKey is MPRXPUYVUHRECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-9(2)16(4)15(22)19(10(3)20)13(17-16)12-11(14(21)24-5)7-6-8-18(12)23/h6-9H,1-5H3.
What are the key properties of methyl 2-(1-acetyl-4-methyl-5-oxo-4-propan-2-ylimidazol-2-yl)-1-oxidopyridin-1-ium-3-carboxylate?
methyl 2-(1-acetyl-4-methyl-5-oxo-4-propan-2-ylimidazol-2-yl)-1-oxidopyridin-1-ium-3-carboxylate has a molecular weight of 333.34 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-acetyl-4-methyl-5-oxo-4-propan-2-ylimidazol-2-yl)-1-oxidopyridin-1-ium-3-carboxylate is sourced from PubChem (CID 13246889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).