1-butyl-4-methyl-1H-imidazol-1-ium-2-carbonitrile

C9H14N3+ — CID 154064664

IUPAC1-butyl-4-methyl-1H-imidazol-1-ium-2-carbonitrile
SMILESCCCC[NH+]1C=C(C)N=C1C#N
InChIInChI=1S/C9H13N3/c1-3-4-5-12-7-8(2)11-9(12)6-10/h7H,3-5H2,1-2H3/p+1
InChIKeyZHEXBPJIKJYHGD-UHFFFAOYSA-O
MW164.23 g/mol
LogP0.47
Rot. Bonds3

About 1-butyl-4-methyl-1H-imidazol-1-ium-2-carbonitrile

1-butyl-4-methyl-1H-imidazol-1-ium-2-carbonitrile (PubChem CID 154064664) has the molecular formula C9H14N3+ and a molecular weight of 164.23 g/mol. Its IUPAC name is 1-butyl-4-methyl-1H-imidazol-1-ium-2-carbonitrile.

Molecular Properties

Compound Name1-butyl-4-methyl-1H-imidazol-1-ium-2-carbonitrile
PubChem CID154064664
Molecular FormulaC9H14N3+
Molecular Weight164.23 g/mol
Exact Mass164.12
IUPAC Name1-butyl-4-methyl-1H-imidazol-1-ium-2-carbonitrile
SMILESCCCC[NH+]1C=C(C)N=C1C#N
InChIInChI=1S/C9H13N3/c1-3-4-5-12-7-8(2)11-9(12)6-10/h7H,3-5H2,1-2H3/p+1
InChIKeyZHEXBPJIKJYHGD-UHFFFAOYSA-O
XLogP0.47
TPSA40.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-butyl-4-methyl-1H-imidazol-1-ium-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-ethyl-4-methyl-1H-imidazol-1-ium-1-yl)propanenitrile
CID 21549849
2,4-dimethyl-1-propyl-1H-imidazol-1-ium iodide
CID 66764410
1-hexyl-2,4-dimethyl-1H-imidazol-1-ium iodide
CID 66987741
1-methanidyl-2,5-dimethyl-1H-imidazol-1-ium
CID 87342972
2,4-dimethyl-1-propyl-1H-imidazol-1-ium
CID 152750235
4-methyl-1-propyl-1H-imidazol-1-ium-2-carbonitrile
CID 154064663
1-ethyl-4-methyl-1H-imidazol-1-ium-2-carbonitrile
CID 154064665
1-ethyl-2,4-dimethyl-1H-imidazol-1-ium
CID 154083686
1-hexyl-2,4-dimethyl-1H-imidazol-1-ium
CID 154128990
1-butyl-2,4-dimethyl-1H-imidazol-1-ium
CID 154222841
1-butyl-4-methyl-1H-imidazol-1-ium chloride
CID 161535658

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-methyl-1H-imidazol-1-ium-2-carbonitrile?
The IUPAC name of 1-butyl-4-methyl-1H-imidazol-1-ium-2-carbonitrile (CID 154064664) is 1-butyl-4-methyl-1H-imidazol-1-ium-2-carbonitrile.
What is the SMILES notation for 1-butyl-4-methyl-1H-imidazol-1-ium-2-carbonitrile?
The canonical SMILES for 1-butyl-4-methyl-1H-imidazol-1-ium-2-carbonitrile is CCCC[NH+]1C=C(C)N=C1C#N.
What is the InChIKey of 1-butyl-4-methyl-1H-imidazol-1-ium-2-carbonitrile?
The InChIKey is ZHEXBPJIKJYHGD-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H13N3/c1-3-4-5-12-7-8(2)11-9(12)6-10/h7H,3-5H2,1-2H3/p+1.
What are the key properties of 1-butyl-4-methyl-1H-imidazol-1-ium-2-carbonitrile?
1-butyl-4-methyl-1H-imidazol-1-ium-2-carbonitrile has a molecular weight of 164.23 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-methyl-1H-imidazol-1-ium-2-carbonitrile is sourced from PubChem (CID 154064664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).