2-(3-methylimidazol-3-ium-1-yl)ethyl acetate

C8H13N2O2+ — CID 154725832

IUPAC2-(3-methylimidazol-3-ium-1-yl)ethyl acetate
SMILESCC(=O)OCCn1cc[n+](C)c1
InChIInChI=1S/C8H13N2O2/c1-8(11)12-6-5-10-4-3-9(2)7-10/h3-4,7H,5-6H2,1-2H3/q+1
InChIKeyWGVWYXMOPBHGSQ-UHFFFAOYSA-N
MW169.20 g/mol
LogP-0.12
Rot. Bonds3

About 2-(3-methylimidazol-3-ium-1-yl)ethyl acetate

2-(3-methylimidazol-3-ium-1-yl)ethyl acetate (PubChem CID 154725832) has the molecular formula C8H13N2O2+ and a molecular weight of 169.20 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)ethyl acetate.

Molecular Properties

Compound Name2-(3-methylimidazol-3-ium-1-yl)ethyl acetate
PubChem CID154725832
Molecular FormulaC8H13N2O2+
Molecular Weight169.20 g/mol
Exact Mass169.10
IUPAC Name2-(3-methylimidazol-3-ium-1-yl)ethyl acetate
SMILESCC(=O)OCCn1cc[n+](C)c1
InChIInChI=1S/C8H13N2O2/c1-8(11)12-6-5-10-4-3-9(2)7-10/h3-4,7H,5-6H2,1-2H3/q+1
InChIKeyWGVWYXMOPBHGSQ-UHFFFAOYSA-N
XLogP-0.12
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-2-oxoethyl]sulfanylacetic acid
CID 132601604
2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate
CID 127029511
2-(3-methylimidazol-3-ium-1-yl)ethyl 2-cyanoacetate tetrafluoroborate
CID 11659181
3-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide
CID 15687231
1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide
CID 46185650
1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium dichloride
CID 71525194
1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium;hydrobromide
CID 135325512
1-butyl-3-methylimidazol-3-ium;urea;chloride
CID 174948726
2-(3-methylimidazol-3-ium-1-yl)ethyl 4-[(1R)-1-hydroxy-3-oxobutyl]benzoate hexafluorophosphate
CID 56649855
1-methyl-3-propylimidazol-1-ium;oxalic acid;acetate
CID 175511800
[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]phenyl]methyl 2-methylprop-2-enoate
CID 102354005
11-(3-methylimidazol-3-ium-1-yl)undecanoic acid
CID 50923049

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethyl acetate?
The IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethyl acetate (CID 154725832) is 2-(3-methylimidazol-3-ium-1-yl)ethyl acetate.
What is the SMILES notation for 2-(3-methylimidazol-3-ium-1-yl)ethyl acetate?
The canonical SMILES for 2-(3-methylimidazol-3-ium-1-yl)ethyl acetate is CC(=O)OCCn1cc[n+](C)c1.
What is the InChIKey of 2-(3-methylimidazol-3-ium-1-yl)ethyl acetate?
The InChIKey is WGVWYXMOPBHGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N2O2/c1-8(11)12-6-5-10-4-3-9(2)7-10/h3-4,7H,5-6H2,1-2H3/q+1.
What are the key properties of 2-(3-methylimidazol-3-ium-1-yl)ethyl acetate?
2-(3-methylimidazol-3-ium-1-yl)ethyl acetate has a molecular weight of 169.20 g/mol, XLogP of -0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-3-ium-1-yl)ethyl acetate is sourced from PubChem (CID 154725832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).