2-(3-methylimidazol-3-ium-1-yl)-1-pyrrolidin-1-ylethanone

C10H16N3O+ — CID 58400504

IUPAC2-(3-methylimidazol-3-ium-1-yl)-1-pyrrolidin-1-ylethanone
SMILESC[n+]1ccn(CC(=O)N2CCCC2)c1
InChIInChI=1S/C10H16N3O/c1-11-6-7-12(9-11)8-10(14)13-4-2-3-5-13/h6-7,9H,2-5,8H2,1H3/q+1
InChIKeyGUFAQSWLQFNDFI-UHFFFAOYSA-N
MW194.26 g/mol
LogP-0.06
Rot. Bonds2

About 2-(3-methylimidazol-3-ium-1-yl)-1-pyrrolidin-1-ylethanone

2-(3-methylimidazol-3-ium-1-yl)-1-pyrrolidin-1-ylethanone (PubChem CID 58400504) has the molecular formula C10H16N3O+ and a molecular weight of 194.26 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(3-methylimidazol-3-ium-1-yl)-1-pyrrolidin-1-ylethanone
PubChem CID58400504
Molecular FormulaC10H16N3O+
Molecular Weight194.26 g/mol
Exact Mass194.13
IUPAC Name2-(3-methylimidazol-3-ium-1-yl)-1-pyrrolidin-1-ylethanone
SMILESC[n+]1ccn(CC(=O)N2CCCC2)c1
InChIInChI=1S/C10H16N3O/c1-11-6-7-12(9-11)8-10(14)13-4-2-3-5-13/h6-7,9H,2-5,8H2,1H3/q+1
InChIKeyGUFAQSWLQFNDFI-UHFFFAOYSA-N
XLogP-0.06
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1H-Imidazol-1-yl)ethanone
CID 17174
1-[4-(2-Methylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one
CID 15065550
3-(3-Imidazol-1-ylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 2726661
1-Butyrylimidazole
CID 643404
1-(4-Imidazol-1-ylbut-2-ynyl)pyrrolidin-2-one
CID 15065548
1-[4-(2-Ethylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one
CID 15065551
1-(4-Imidazol-1-ylbut-2-ynyl)-5-methylpyrrolidin-2-one
CID 15065554
N-(4-imidazol-1-ylbut-2-ynyl)-N-methylacetamide
CID 15065557
N-(5-imidazol-1-ylpent-3-yn-2-yl)-N-methylacetamide
CID 15065559
1-(4-Imidazol-1-ylbut-2-ynyl)-1,3,3-trimethylurea
CID 15065573
1-(4-Imidazol-1-ylbut-2-ynyl)-3-methylimidazolidin-2-one
CID 15065577
1,3-Dihydro-1-[4-(1H-imidazol-1-yl)-2-butynyl]-3-methyl-2H-imidazol-2-one
CID 15065579

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)-1-pyrrolidin-1-ylethanone (CID 58400504) is 2-(3-methylimidazol-3-ium-1-yl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(3-methylimidazol-3-ium-1-yl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(3-methylimidazol-3-ium-1-yl)-1-pyrrolidin-1-ylethanone is C[n+]1ccn(CC(=O)N2CCCC2)c1.
What is the InChIKey of 2-(3-methylimidazol-3-ium-1-yl)-1-pyrrolidin-1-ylethanone?
The InChIKey is GUFAQSWLQFNDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N3O/c1-11-6-7-12(9-11)8-10(14)13-4-2-3-5-13/h6-7,9H,2-5,8H2,1H3/q+1.
What are the key properties of 2-(3-methylimidazol-3-ium-1-yl)-1-pyrrolidin-1-ylethanone?
2-(3-methylimidazol-3-ium-1-yl)-1-pyrrolidin-1-ylethanone has a molecular weight of 194.26 g/mol, XLogP of -0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-3-ium-1-yl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 58400504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).