2-(1-ethyl-3-methylimidazol-3-ium-2-yl)acetic acid

C8H13N2O2+ — CID 87109511

IUPAC2-(1-ethyl-3-methylimidazol-3-ium-2-yl)acetic acid
SMILESCCn1cc[n+](C)c1CC(=O)O
InChIInChI=1S/C8H12N2O2/c1-3-10-5-4-9(2)7(10)6-8(11)12/h4-5H,3,6H2,1-2H3/p+1
InChIKeyASPRGPOUJOSPOM-UHFFFAOYSA-O
MW169.20 g/mol
LogP-0.04
Rot. Bonds3

About 2-(1-ethyl-3-methylimidazol-3-ium-2-yl)acetic acid

2-(1-ethyl-3-methylimidazol-3-ium-2-yl)acetic acid (PubChem CID 87109511) has the molecular formula C8H13N2O2+ and a molecular weight of 169.20 g/mol. Its IUPAC name is 2-(1-ethyl-3-methylimidazol-3-ium-2-yl)acetic acid.

Molecular Properties

Compound Name2-(1-ethyl-3-methylimidazol-3-ium-2-yl)acetic acid
PubChem CID87109511
Molecular FormulaC8H13N2O2+
Molecular Weight169.20 g/mol
Exact Mass169.10
IUPAC Name2-(1-ethyl-3-methylimidazol-3-ium-2-yl)acetic acid
SMILESCCn1cc[n+](C)c1CC(=O)O
InChIInChI=1S/C8H12N2O2/c1-3-10-5-4-9(2)7(10)6-8(11)12/h4-5H,3,6H2,1-2H3/p+1
InChIKeyASPRGPOUJOSPOM-UHFFFAOYSA-O
XLogP-0.04
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-1-ethyl-3-methylimidazol-3-ium
CID 87806107
2-dodecyl-1-ethyl-3-methylimidazol-3-ium
CID 87896582
1-ethyl-2-hexyl-3-methylimidazol-3-ium
CID 87811306
bis(1-ethyl-3-methyl-2-(2,2,3,3-tetrafluoropropyl)imidazol-3-ium);fluoro-dioxido-oxo-λ5-phosphane
CID 178182595
N-tert-butyl-1-ethyl-3-methylimidazol-3-ium-2-carboxamide
CID 153315469
2-ethyl-1-[5-(2-ethyl-3-methylimidazol-3-ium-1-yl)pentyl]-3-methylimidazol-3-ium diiodide
CID 122714846
1-methyl-3-[4-(3-methyl-2-propylimidazol-3-ium-1-yl)butyl]-2-propylimidazol-1-ium dihydroxide
CID 139401289
2-ethyl-1-[6-(2-ethyl-3-methylimidazol-3-ium-1-yl)hexyl]-3-methylimidazol-3-ium diiodide
CID 155937828
1-ethyl-3-methyl-2-nitroimidazol-3-ium
CID 26793692
4-[(1-ethyl-3-methylimidazol-3-ium-2-yl)methyl]-1,3-dioxolan-2-one
CID 178182583
1-butyl-3-methylimidazol-3-ium-2-carboxylic acid
CID 11954670
1-methyl-3-pentyl-2-propylimidazol-1-ium
CID 87808273

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-3-methylimidazol-3-ium-2-yl)acetic acid?
The IUPAC name of 2-(1-ethyl-3-methylimidazol-3-ium-2-yl)acetic acid (CID 87109511) is 2-(1-ethyl-3-methylimidazol-3-ium-2-yl)acetic acid.
What is the SMILES notation for 2-(1-ethyl-3-methylimidazol-3-ium-2-yl)acetic acid?
The canonical SMILES for 2-(1-ethyl-3-methylimidazol-3-ium-2-yl)acetic acid is CCn1cc[n+](C)c1CC(=O)O.
What is the InChIKey of 2-(1-ethyl-3-methylimidazol-3-ium-2-yl)acetic acid?
The InChIKey is ASPRGPOUJOSPOM-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H12N2O2/c1-3-10-5-4-9(2)7(10)6-8(11)12/h4-5H,3,6H2,1-2H3/p+1.
What are the key properties of 2-(1-ethyl-3-methylimidazol-3-ium-2-yl)acetic acid?
2-(1-ethyl-3-methylimidazol-3-ium-2-yl)acetic acid has a molecular weight of 169.20 g/mol, XLogP of -0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-3-methylimidazol-3-ium-2-yl)acetic acid is sourced from PubChem (CID 87109511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).