(1-methyl-3-prop-2-enylimidazol-1-ium-2-yl) acetate

C9H13N2O2+ — CID 123614562

IUPAC(1-methyl-3-prop-2-enylimidazol-1-ium-2-yl) acetate
SMILESC=CCn1cc[n+](C)c1OC(C)=O
InChIInChI=1S/C9H13N2O2/c1-4-5-11-7-6-10(3)9(11)13-8(2)12/h4,6-7H,1,5H2,2-3H3/q+1
InChIKeyXSXMFLUARQMOLS-UHFFFAOYSA-N
MW181.21 g/mol
LogP0.42
Rot. Bonds3

About (1-methyl-3-prop-2-enylimidazol-1-ium-2-yl) acetate

(1-methyl-3-prop-2-enylimidazol-1-ium-2-yl) acetate (PubChem CID 123614562) has the molecular formula C9H13N2O2+ and a molecular weight of 181.21 g/mol. Its IUPAC name is (1-methyl-3-prop-2-enylimidazol-1-ium-2-yl) acetate.

Molecular Properties

Compound Name(1-methyl-3-prop-2-enylimidazol-1-ium-2-yl) acetate
PubChem CID123614562
Molecular FormulaC9H13N2O2+
Molecular Weight181.21 g/mol
Exact Mass181.10
IUPAC Name(1-methyl-3-prop-2-enylimidazol-1-ium-2-yl) acetate
SMILESC=CCn1cc[n+](C)c1OC(C)=O
InChIInChI=1S/C9H13N2O2/c1-4-5-11-7-6-10(3)9(11)13-8(2)12/h4,6-7H,1,5H2,2-3H3/q+1
InChIKeyXSXMFLUARQMOLS-UHFFFAOYSA-N
XLogP0.42
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1-methyl-3-prop-2-enylimidazol-1-ium-2-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-allyl-1H-imidazole
CID 35794
ethyl 3-(1H-imidazol-1-yl)propanoate
CID 11845203
1-Allyl-3-methylimidazolium chloride
CID 11321106
1-Ethyl-3-methylimidazolium acetate
CID 11658353
tert-butyl 1H-imidazole-1-carboxylate
CID 521262
ethyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate
CID 15065567
Methyl 1H-imidazol-1-ylacetate
CID 557332
1-Ethyl-3-methylimidazolium Trifluoroacetate
CID 9815936
1-Butyl-3-methylimidazolium Trifluoroacetate
CID 10125280
1-Allyl-3-methylimidazolium bromide
CID 11229454
1-Allyl-3-methylimidazolium iodide
CID 12392665
1-Butyl-3-methylimidazolium Acetate
CID 15953398

Frequently Asked Questions

What is the IUPAC name of (1-methyl-3-prop-2-enylimidazol-1-ium-2-yl) acetate?
The IUPAC name of (1-methyl-3-prop-2-enylimidazol-1-ium-2-yl) acetate (CID 123614562) is (1-methyl-3-prop-2-enylimidazol-1-ium-2-yl) acetate.
What is the SMILES notation for (1-methyl-3-prop-2-enylimidazol-1-ium-2-yl) acetate?
The canonical SMILES for (1-methyl-3-prop-2-enylimidazol-1-ium-2-yl) acetate is C=CCn1cc[n+](C)c1OC(C)=O.
What is the InChIKey of (1-methyl-3-prop-2-enylimidazol-1-ium-2-yl) acetate?
The InChIKey is XSXMFLUARQMOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N2O2/c1-4-5-11-7-6-10(3)9(11)13-8(2)12/h4,6-7H,1,5H2,2-3H3/q+1.
What are the key properties of (1-methyl-3-prop-2-enylimidazol-1-ium-2-yl) acetate?
(1-methyl-3-prop-2-enylimidazol-1-ium-2-yl) acetate has a molecular weight of 181.21 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3-prop-2-enylimidazol-1-ium-2-yl) acetate is sourced from PubChem (CID 123614562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).