1,3-dimethylimidazol-1-ium;2-methoxy-2-oxoacetate

C8H12N2O4 — CID 86715077

IUPAC1,3-dimethylimidazol-1-ium;2-methoxy-2-oxoacetate
SMILESCOC(=O)C(=O)[O-].Cn1cc[n+](C)c1
InChIInChI=1S/C5H9N2.C3H4O4/c1-6-3-4-7(2)5-6;1-7-3(6)2(4)5/h3-5H,1-2H3;1H3,(H,4,5)/q+1;/p-1
InChIKeyGJNNQLMNTIVWDP-UHFFFAOYSA-M
MW200.19 g/mol
LogP-2.24
Rot. Bonds

About 1,3-dimethylimidazol-1-ium;2-methoxy-2-oxoacetate

1,3-dimethylimidazol-1-ium;2-methoxy-2-oxoacetate (PubChem CID 86715077) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is 1,3-dimethylimidazol-1-ium;2-methoxy-2-oxoacetate.

Molecular Properties

Compound Name1,3-dimethylimidazol-1-ium;2-methoxy-2-oxoacetate
PubChem CID86715077
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Name1,3-dimethylimidazol-1-ium;2-methoxy-2-oxoacetate
SMILESCOC(=O)C(=O)[O-].Cn1cc[n+](C)c1
InChIInChI=1S/C5H9N2.C3H4O4/c1-6-3-4-7(2)5-6;1-7-3(6)2(4)5/h3-5H,1-2H3;1H3,(H,4,5)/q+1;/p-1
InChIKeyGJNNQLMNTIVWDP-UHFFFAOYSA-M
XLogP-2.24
TPSA75.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-2.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethylimidazol-1-ium;ethane
CID 90798185
bis(1,3-dimethylimidazol-1-ium);hydroxy(methyl)phosphinate
CID 160712231
1,3-dimethylimidazol-1-ium;dimethylphosphane
CID 158359102
1-ethenyl-3-methylimidazol-3-ium;methyl carbonate
CID 57369985
diethyl phosphate;1,3-dimethylimidazol-1-ium
CID 89414393
2-dodecoxy-2-oxoacetate;1-dodecyl-3-methylimidazol-3-ium
CID 90091614
bis(prop-2-enyl) phosphate;1,3-dimethylimidazol-1-ium
CID 87765148
4-carboxybenzoate;1,3-dimethylimidazol-1-ium;1,3-dimethylimidazol-1-ium-2-carboxylate;methane;terephthalic acid
CID 161444150
1,3-dimethylimidazol-1-ium;3-methyl-2-prop-2-enyl-1H-imidazol-3-ium;diacetate
CID 173070153
2-methoxy-1-(3-methylimidazol-3-ium-1-yl)propan-1-one
CID 75183993
bis(2-(3-methylimidazol-3-ium-1-yl)acetate);palladium(2+);diacetate
CID 56930868
1-methyl-3-propylimidazol-1-ium;oxalic acid;acetate
CID 175511800

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylimidazol-1-ium;2-methoxy-2-oxoacetate?
The IUPAC name of 1,3-dimethylimidazol-1-ium;2-methoxy-2-oxoacetate (CID 86715077) is 1,3-dimethylimidazol-1-ium;2-methoxy-2-oxoacetate.
What is the SMILES notation for 1,3-dimethylimidazol-1-ium;2-methoxy-2-oxoacetate?
The canonical SMILES for 1,3-dimethylimidazol-1-ium;2-methoxy-2-oxoacetate is COC(=O)C(=O)[O-].Cn1cc[n+](C)c1.
What is the InChIKey of 1,3-dimethylimidazol-1-ium;2-methoxy-2-oxoacetate?
The InChIKey is GJNNQLMNTIVWDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9N2.C3H4O4/c1-6-3-4-7(2)5-6;1-7-3(6)2(4)5/h3-5H,1-2H3;1H3,(H,4,5)/q+1;/p-1.
What are the key properties of 1,3-dimethylimidazol-1-ium;2-methoxy-2-oxoacetate?
1,3-dimethylimidazol-1-ium;2-methoxy-2-oxoacetate has a molecular weight of 200.19 g/mol, XLogP of -2.24, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylimidazol-1-ium;2-methoxy-2-oxoacetate is sourced from PubChem (CID 86715077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).