3-methyl-2H-imidazol-1-ium-1,1-dicarbonitrile

C6H7N4+ — CID 175427659

IUPAC3-methyl-2H-imidazol-1-ium-1,1-dicarbonitrile
SMILESCN1C=C[N+](C#N)(C#N)C1
InChIInChI=1S/C6H7N4/c1-9-2-3-10(4-7,5-8)6-9/h2-3H,6H2,1H3/q+1
InChIKeyOTQFOOAMAKEDJT-UHFFFAOYSA-N
MW135.15 g/mol
LogP0.14
Rot. Bonds

About 3-methyl-2H-imidazol-1-ium-1,1-dicarbonitrile

3-methyl-2H-imidazol-1-ium-1,1-dicarbonitrile (PubChem CID 175427659) has the molecular formula C6H7N4+ and a molecular weight of 135.15 g/mol. Its IUPAC name is 3-methyl-2H-imidazol-1-ium-1,1-dicarbonitrile.

Molecular Properties

Compound Name3-methyl-2H-imidazol-1-ium-1,1-dicarbonitrile
PubChem CID175427659
Molecular FormulaC6H7N4+
Molecular Weight135.15 g/mol
Exact Mass135.07
IUPAC Name3-methyl-2H-imidazol-1-ium-1,1-dicarbonitrile
SMILESCN1C=C[N+](C#N)(C#N)C1
InChIInChI=1S/C6H7N4/c1-9-2-3-10(4-7,5-8)6-9/h2-3H,6H2,1H3/q+1
InChIKeyOTQFOOAMAKEDJT-UHFFFAOYSA-N
XLogP0.14
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.15
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2H-imidazol-1-ium-1,1-dicarbonitrile?
The IUPAC name of 3-methyl-2H-imidazol-1-ium-1,1-dicarbonitrile (CID 175427659) is 3-methyl-2H-imidazol-1-ium-1,1-dicarbonitrile.
What is the SMILES notation for 3-methyl-2H-imidazol-1-ium-1,1-dicarbonitrile?
The canonical SMILES for 3-methyl-2H-imidazol-1-ium-1,1-dicarbonitrile is CN1C=C[N+](C#N)(C#N)C1.
What is the InChIKey of 3-methyl-2H-imidazol-1-ium-1,1-dicarbonitrile?
The InChIKey is OTQFOOAMAKEDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N4/c1-9-2-3-10(4-7,5-8)6-9/h2-3H,6H2,1H3/q+1.
What are the key properties of 3-methyl-2H-imidazol-1-ium-1,1-dicarbonitrile?
3-methyl-2H-imidazol-1-ium-1,1-dicarbonitrile has a molecular weight of 135.15 g/mol, XLogP of 0.14, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2H-imidazol-1-ium-1,1-dicarbonitrile is sourced from PubChem (CID 175427659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).