1,3-dimethyl-2H-imidazol-1-ium-2-ide

C5H8N2 — CID 10909490

IUPAC1,3-dimethyl-2H-imidazol-1-ium-2-ide
SMILESCn1[c-][n+](C)cc1
InChIInChI=1S/C5H8N2/c1-6-3-4-7(2)5-6/h3-4H,1-2H3
InChIKeyPQVRXLRYFUEHNQ-UHFFFAOYSA-N
MW96.13 g/mol
LogP-0.35
Rot. Bonds

About 1,3-dimethyl-2H-imidazol-1-ium-2-ide

1,3-dimethyl-2H-imidazol-1-ium-2-ide (PubChem CID 10909490) has the molecular formula C5H8N2 and a molecular weight of 96.13 g/mol. Its IUPAC name is 1,3-dimethyl-2H-imidazol-1-ium-2-ide.

Molecular Properties

Compound Name1,3-dimethyl-2H-imidazol-1-ium-2-ide
PubChem CID10909490
Molecular FormulaC5H8N2
Molecular Weight96.13 g/mol
Exact Mass96.07
IUPAC Name1,3-dimethyl-2H-imidazol-1-ium-2-ide
SMILESCn1[c-][n+](C)cc1
InChIInChI=1S/C5H8N2/c1-6-3-4-7(2)5-6/h3-4H,1-2H3
InChIKeyPQVRXLRYFUEHNQ-UHFFFAOYSA-N
XLogP-0.35
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.13
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2H-imidazol-1-ium-2-ide?
The IUPAC name of 1,3-dimethyl-2H-imidazol-1-ium-2-ide (CID 10909490) is 1,3-dimethyl-2H-imidazol-1-ium-2-ide.
What is the SMILES notation for 1,3-dimethyl-2H-imidazol-1-ium-2-ide?
The canonical SMILES for 1,3-dimethyl-2H-imidazol-1-ium-2-ide is Cn1[c-][n+](C)cc1.
What is the InChIKey of 1,3-dimethyl-2H-imidazol-1-ium-2-ide?
The InChIKey is PQVRXLRYFUEHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2/c1-6-3-4-7(2)5-6/h3-4H,1-2H3.
What are the key properties of 1,3-dimethyl-2H-imidazol-1-ium-2-ide?
1,3-dimethyl-2H-imidazol-1-ium-2-ide has a molecular weight of 96.13 g/mol, XLogP of -0.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2H-imidazol-1-ium-2-ide is sourced from PubChem (CID 10909490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).