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

C9H11N3O2 — CID 87400103

IUPAC2-cyano-2-(1-ethyl-3-methylimidazol-3-ium-2-yl)acetate
SMILESCCn1cc[n+](C)c1C(C#N)C(=O)[O-]
InChIInChI=1S/C9H11N3O2/c1-3-12-5-4-11(2)8(12)7(6-10)9(13)14/h4-5,7H,3H2,1-2H3
InChIKeyHLQWKKRGLZJYIG-UHFFFAOYSA-N
MW193.21 g/mol
LogP-1.31
Rot. Bonds3

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

2-cyano-2-(1-ethyl-3-methylimidazol-3-ium-2-yl)acetate (PubChem CID 87400103) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is 2-cyano-2-(1-ethyl-3-methylimidazol-3-ium-2-yl)acetate.

Molecular Properties

Compound Name2-cyano-2-(1-ethyl-3-methylimidazol-3-ium-2-yl)acetate
PubChem CID87400103
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name2-cyano-2-(1-ethyl-3-methylimidazol-3-ium-2-yl)acetate
SMILESCCn1cc[n+](C)c1C(C#N)C(=O)[O-]
InChIInChI=1S/C9H11N3O2/c1-3-12-5-4-11(2)8(12)7(6-10)9(13)14/h4-5,7H,3H2,1-2H3
InChIKeyHLQWKKRGLZJYIG-UHFFFAOYSA-N
XLogP-1.31
TPSA72.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 5-1.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-(1-ethyl-3-methylimidazol-3-ium-2-yl)acetate?
The IUPAC name of 2-cyano-2-(1-ethyl-3-methylimidazol-3-ium-2-yl)acetate (CID 87400103) is 2-cyano-2-(1-ethyl-3-methylimidazol-3-ium-2-yl)acetate.
What is the SMILES notation for 2-cyano-2-(1-ethyl-3-methylimidazol-3-ium-2-yl)acetate?
The canonical SMILES for 2-cyano-2-(1-ethyl-3-methylimidazol-3-ium-2-yl)acetate is CCn1cc[n+](C)c1C(C#N)C(=O)[O-].
What is the InChIKey of 2-cyano-2-(1-ethyl-3-methylimidazol-3-ium-2-yl)acetate?
The InChIKey is HLQWKKRGLZJYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c1-3-12-5-4-11(2)8(12)7(6-10)9(13)14/h4-5,7H,3H2,1-2H3.
What are the key properties of 2-cyano-2-(1-ethyl-3-methylimidazol-3-ium-2-yl)acetate?
2-cyano-2-(1-ethyl-3-methylimidazol-3-ium-2-yl)acetate has a molecular weight of 193.21 g/mol, XLogP of -1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-(1-ethyl-3-methylimidazol-3-ium-2-yl)acetate is sourced from PubChem (CID 87400103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).