4-imino-3-(3-methylimidazol-3-ium-1-yl)-1-(4-methylphenyl)pyrrolidin-2-one

C15H17N4O+ — CID 7392603

IUPAC4-imino-3-(3-methylimidazol-3-ium-1-yl)-1-(4-methylphenyl)pyrrolidin-2-one
SMILES[H]/N=C1\CN(c2ccc(C)cc2)C(=O)C1n1cc[n+](C)c1
InChIInChI=1S/C15H17N4O/c1-11-3-5-12(6-4-11)19-9-13(16)14(15(19)20)18-8-7-17(2)10-18/h3-8,10,14,16H,9H2,1-2H3/q+1/b16-13+
InChIKeyIAGXLIJSWRDJSY-DTQAZKPQSA-N
MW269.33 g/mol
LogP1.23
Rot. Bonds2

About 4-imino-3-(3-methylimidazol-3-ium-1-yl)-1-(4-methylphenyl)pyrrolidin-2-one

4-imino-3-(3-methylimidazol-3-ium-1-yl)-1-(4-methylphenyl)pyrrolidin-2-one (PubChem CID 7392603) has the molecular formula C15H17N4O+ and a molecular weight of 269.33 g/mol. Its IUPAC name is 4-imino-3-(3-methylimidazol-3-ium-1-yl)-1-(4-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-imino-3-(3-methylimidazol-3-ium-1-yl)-1-(4-methylphenyl)pyrrolidin-2-one
PubChem CID7392603
Molecular FormulaC15H17N4O+
Molecular Weight269.33 g/mol
Exact Mass269.14
IUPAC Name4-imino-3-(3-methylimidazol-3-ium-1-yl)-1-(4-methylphenyl)pyrrolidin-2-one
SMILES[H]/N=C1\CN(c2ccc(C)cc2)C(=O)C1n1cc[n+](C)c1
InChIInChI=1S/C15H17N4O/c1-11-3-5-12(6-4-11)19-9-13(16)14(15(19)20)18-8-7-17(2)10-18/h3-8,10,14,16H,9H2,1-2H3/q+1/b16-13+
InChIKeyIAGXLIJSWRDJSY-DTQAZKPQSA-N
XLogP1.23
TPSA52.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-imino-3-(3-methylimidazol-3-ium-1-yl)-1-(4-methylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-imino-3-(3-methylimidazol-3-ium-1-yl)-1-(4-methylphenyl)pyrrolidin-2-one (CID 7392603) is 4-imino-3-(3-methylimidazol-3-ium-1-yl)-1-(4-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-imino-3-(3-methylimidazol-3-ium-1-yl)-1-(4-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-imino-3-(3-methylimidazol-3-ium-1-yl)-1-(4-methylphenyl)pyrrolidin-2-one is [H]/N=C1\CN(c2ccc(C)cc2)C(=O)C1n1cc[n+](C)c1.
What is the InChIKey of 4-imino-3-(3-methylimidazol-3-ium-1-yl)-1-(4-methylphenyl)pyrrolidin-2-one?
The InChIKey is IAGXLIJSWRDJSY-DTQAZKPQSA-N. The full InChI is InChI=1S/C15H17N4O/c1-11-3-5-12(6-4-11)19-9-13(16)14(15(19)20)18-8-7-17(2)10-18/h3-8,10,14,16H,9H2,1-2H3/q+1/b16-13+.
What are the key properties of 4-imino-3-(3-methylimidazol-3-ium-1-yl)-1-(4-methylphenyl)pyrrolidin-2-one?
4-imino-3-(3-methylimidazol-3-ium-1-yl)-1-(4-methylphenyl)pyrrolidin-2-one has a molecular weight of 269.33 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-3-(3-methylimidazol-3-ium-1-yl)-1-(4-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 7392603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).