2-methylimidazol-1-ium

C4H5N2+ — CID 57080152

IUPAC2-methylimidazol-1-ium
SMILESCC1=[N+]=CC=N1
InChIInChI=1S/C4H5N2/c1-4-5-2-3-6-4/h2-3H,1H3/q+1
InChIKeyVWYIDLZQHHGLKI-UHFFFAOYSA-N
MW81.10 g/mol
LogP-0.37
Rot. Bonds

About 2-methylimidazol-1-ium

2-methylimidazol-1-ium (PubChem CID 57080152) has the molecular formula C4H5N2+ and a molecular weight of 81.10 g/mol. Its IUPAC name is 2-methylimidazol-1-ium.

Molecular Properties

Compound Name2-methylimidazol-1-ium
PubChem CID57080152
Molecular FormulaC4H5N2+
Molecular Weight81.10 g/mol
Exact Mass81.04
IUPAC Name2-methylimidazol-1-ium
SMILESCC1=[N+]=CC=N1
InChIInChI=1S/C4H5N2/c1-4-5-2-3-6-4/h2-3H,1H3/q+1
InChIKeyVWYIDLZQHHGLKI-UHFFFAOYSA-N
XLogP-0.37
TPSA26.46 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50081.10
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylimidazol-1-ium?
The IUPAC name of 2-methylimidazol-1-ium (CID 57080152) is 2-methylimidazol-1-ium.
What is the SMILES notation for 2-methylimidazol-1-ium?
The canonical SMILES for 2-methylimidazol-1-ium is CC1=[N+]=CC=N1.
What is the InChIKey of 2-methylimidazol-1-ium?
The InChIKey is VWYIDLZQHHGLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N2/c1-4-5-2-3-6-4/h2-3H,1H3/q+1.
What are the key properties of 2-methylimidazol-1-ium?
2-methylimidazol-1-ium has a molecular weight of 81.10 g/mol, XLogP of -0.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylimidazol-1-ium is sourced from PubChem (CID 57080152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).