2-(3-acetyloxyimidazol-1-ium-1-yl)acetic acid

C7H9N2O4+ — CID 175212785

IUPAC2-(3-acetyloxyimidazol-1-ium-1-yl)acetic acid
SMILESCC(=O)On1cc[n+](CC(=O)O)c1
InChIInChI=1S/C7H8N2O4/c1-6(10)13-9-3-2-8(5-9)4-7(11)12/h2-3,5H,4H2,1H3/p+1
InChIKeyCQWSMRKAEMBTSF-UHFFFAOYSA-O
MW185.16 g/mol
LogP-1.16
Rot. Bonds3

About 2-(3-acetyloxyimidazol-1-ium-1-yl)acetic acid

2-(3-acetyloxyimidazol-1-ium-1-yl)acetic acid (PubChem CID 175212785) has the molecular formula C7H9N2O4+ and a molecular weight of 185.16 g/mol. Its IUPAC name is 2-(3-acetyloxyimidazol-1-ium-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-acetyloxyimidazol-1-ium-1-yl)acetic acid
PubChem CID175212785
Molecular FormulaC7H9N2O4+
Molecular Weight185.16 g/mol
Exact Mass185.06
IUPAC Name2-(3-acetyloxyimidazol-1-ium-1-yl)acetic acid
SMILESCC(=O)On1cc[n+](CC(=O)O)c1
InChIInChI=1S/C7H8N2O4/c1-6(10)13-9-3-2-8(5-9)4-7(11)12/h2-3,5H,4H2,1H3/p+1
InChIKeyCQWSMRKAEMBTSF-UHFFFAOYSA-O
XLogP-1.16
TPSA72.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.16
LogP ≤ 5-1.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(methylamino)imidazol-1-ium-1-yl]acetic acid
CID 123923396
2-[3-(carboxymethyl)imidazol-3-ium-1-yl]acetic acid bromide
CID 162515239
2-(3-undecylimidazol-1-ium-1-yl)acetic acid
CID 132547916
2-[3-(2-aminoethyl)imidazol-1-ium-1-yl]acetic acid
CID 134387922
2-(4-propan-2-ylpyrazine-1,4-diium-1-yl)acetic acid
CID 58747255
1-methoxy-3-propylimidazol-3-ium bromide
CID 174947138
amino 2-(3-propylimidazol-1-ium-1-yl)acetate
CID 123676796
bis([2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-[hydroxy(oxido)phosphoryl]ethyl]-hydroxyphosphinate);[2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate;2-[3-(2-hydroxy-2,2-diphosphonatoethyl)imidazol-1-ium-1-yl]acetic acid;2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]acetic acid
CID 162301167
tetrakis(2-(3-methylimidazol-3-ium-1-yl)acetic acid);tetrachloride
CID 160699862
2-pyridin-1-ium-1-ylethyl acetate chloride
CID 23336898
4-(3-ethylimidazol-1-ium-1-yl)butanoic acid
CID 101204124
2-(3-methylimidazol-3-ium-1-yl)ethyl acetate
CID 154725832

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyloxyimidazol-1-ium-1-yl)acetic acid?
The IUPAC name of 2-(3-acetyloxyimidazol-1-ium-1-yl)acetic acid (CID 175212785) is 2-(3-acetyloxyimidazol-1-ium-1-yl)acetic acid.
What is the SMILES notation for 2-(3-acetyloxyimidazol-1-ium-1-yl)acetic acid?
The canonical SMILES for 2-(3-acetyloxyimidazol-1-ium-1-yl)acetic acid is CC(=O)On1cc[n+](CC(=O)O)c1.
What is the InChIKey of 2-(3-acetyloxyimidazol-1-ium-1-yl)acetic acid?
The InChIKey is CQWSMRKAEMBTSF-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H8N2O4/c1-6(10)13-9-3-2-8(5-9)4-7(11)12/h2-3,5H,4H2,1H3/p+1.
What are the key properties of 2-(3-acetyloxyimidazol-1-ium-1-yl)acetic acid?
2-(3-acetyloxyimidazol-1-ium-1-yl)acetic acid has a molecular weight of 185.16 g/mol, XLogP of -1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyloxyimidazol-1-ium-1-yl)acetic acid is sourced from PubChem (CID 175212785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).