2-[3-(1-cyanoethyl)-2-methylimidazol-1-ium-1-yl]acetic acid

C9H12N3O2+ — CID 101322738

IUPAC2-[3-(1-cyanoethyl)-2-methylimidazol-1-ium-1-yl]acetic acid
SMILESCc1n(C(C)C#N)cc[n+]1CC(=O)O
InChIInChI=1S/C9H11N3O2/c1-7(5-10)12-4-3-11(8(12)2)6-9(13)14/h3-4,7H,6H2,1-2H3/p+1
InChIKeyISBAFRHJUGUSDI-UHFFFAOYSA-O
MW194.21 g/mol
LogP0.25
Rot. Bonds3

About 2-[3-(1-cyanoethyl)-2-methylimidazol-1-ium-1-yl]acetic acid

2-[3-(1-cyanoethyl)-2-methylimidazol-1-ium-1-yl]acetic acid (PubChem CID 101322738) has the molecular formula C9H12N3O2+ and a molecular weight of 194.21 g/mol. Its IUPAC name is 2-[3-(1-cyanoethyl)-2-methylimidazol-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(1-cyanoethyl)-2-methylimidazol-1-ium-1-yl]acetic acid
PubChem CID101322738
Molecular FormulaC9H12N3O2+
Molecular Weight194.21 g/mol
Exact Mass194.09
IUPAC Name2-[3-(1-cyanoethyl)-2-methylimidazol-1-ium-1-yl]acetic acid
SMILESCc1n(C(C)C#N)cc[n+]1CC(=O)O
InChIInChI=1S/C9H11N3O2/c1-7(5-10)12-4-3-11(8(12)2)6-9(13)14/h3-4,7H,6H2,1-2H3/p+1
InChIKeyISBAFRHJUGUSDI-UHFFFAOYSA-O
XLogP0.25
TPSA69.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[3-(1-cyanoethyl)-2-methylimidazol-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[3-(1-cyanoethyl)-2-methylimidazol-1-ium-1-yl]acetic acid (CID 101322738) is 2-[3-(1-cyanoethyl)-2-methylimidazol-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(1-cyanoethyl)-2-methylimidazol-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[3-(1-cyanoethyl)-2-methylimidazol-1-ium-1-yl]acetic acid is Cc1n(C(C)C#N)cc[n+]1CC(=O)O.
What is the InChIKey of 2-[3-(1-cyanoethyl)-2-methylimidazol-1-ium-1-yl]acetic acid?
The InChIKey is ISBAFRHJUGUSDI-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11N3O2/c1-7(5-10)12-4-3-11(8(12)2)6-9(13)14/h3-4,7H,6H2,1-2H3/p+1.
What are the key properties of 2-[3-(1-cyanoethyl)-2-methylimidazol-1-ium-1-yl]acetic acid?
2-[3-(1-cyanoethyl)-2-methylimidazol-1-ium-1-yl]acetic acid has a molecular weight of 194.21 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-cyanoethyl)-2-methylimidazol-1-ium-1-yl]acetic acid is sourced from PubChem (CID 101322738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).