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

C10H15N2O2+ — CID 123886292

IUPAC(1-methyl-3-prop-2-enylimidazol-1-ium-2-yl) propanoate
SMILESC=CCn1cc[n+](C)c1OC(=O)CC
InChIInChI=1S/C10H15N2O2/c1-4-6-12-8-7-11(3)10(12)14-9(13)5-2/h4,7-8H,1,5-6H2,2-3H3/q+1
InChIKeyRWXLQIVLTZLIAQ-UHFFFAOYSA-N
MW195.24 g/mol
LogP0.81
Rot. Bonds4

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

(1-methyl-3-prop-2-enylimidazol-1-ium-2-yl) propanoate (PubChem CID 123886292) has the molecular formula C10H15N2O2+ and a molecular weight of 195.24 g/mol. Its IUPAC name is (1-methyl-3-prop-2-enylimidazol-1-ium-2-yl) propanoate.

Molecular Properties

Compound Name(1-methyl-3-prop-2-enylimidazol-1-ium-2-yl) propanoate
PubChem CID123886292
Molecular FormulaC10H15N2O2+
Molecular Weight195.24 g/mol
Exact Mass195.11
IUPAC Name(1-methyl-3-prop-2-enylimidazol-1-ium-2-yl) propanoate
SMILESC=CCn1cc[n+](C)c1OC(=O)CC
InChIInChI=1S/C10H15N2O2/c1-4-6-12-8-7-11(3)10(12)14-9(13)5-2/h4,7-8H,1,5-6H2,2-3H3/q+1
InChIKeyRWXLQIVLTZLIAQ-UHFFFAOYSA-N
XLogP0.81
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 50.81
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) propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-methyl-3-prop-2-enylimidazol-1-ium-2-yl) propanoate?
The IUPAC name of (1-methyl-3-prop-2-enylimidazol-1-ium-2-yl) propanoate (CID 123886292) is (1-methyl-3-prop-2-enylimidazol-1-ium-2-yl) propanoate.
What is the SMILES notation for (1-methyl-3-prop-2-enylimidazol-1-ium-2-yl) propanoate?
The canonical SMILES for (1-methyl-3-prop-2-enylimidazol-1-ium-2-yl) propanoate is C=CCn1cc[n+](C)c1OC(=O)CC.
What is the InChIKey of (1-methyl-3-prop-2-enylimidazol-1-ium-2-yl) propanoate?
The InChIKey is RWXLQIVLTZLIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N2O2/c1-4-6-12-8-7-11(3)10(12)14-9(13)5-2/h4,7-8H,1,5-6H2,2-3H3/q+1.
What are the key properties of (1-methyl-3-prop-2-enylimidazol-1-ium-2-yl) propanoate?
(1-methyl-3-prop-2-enylimidazol-1-ium-2-yl) propanoate has a molecular weight of 195.24 g/mol, XLogP of 0.81, 4 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) propanoate is sourced from PubChem (CID 123886292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).