4-(2,3-dimethylimidazol-3-ium-1-yl)butanenitrile

C9H14N3+ — CID 101343661

IUPAC4-(2,3-dimethylimidazol-3-ium-1-yl)butanenitrile
SMILESCc1n(CCCC#N)cc[n+]1C
InChIInChI=1S/C9H14N3/c1-9-11(2)7-8-12(9)6-4-3-5-10/h7-8H,3-4,6H2,1-2H3/q+1
InChIKeyOQGSNQXAYOKVHR-UHFFFAOYSA-N
MW164.23 g/mol
LogP0.92
Rot. Bonds3

About 4-(2,3-dimethylimidazol-3-ium-1-yl)butanenitrile

4-(2,3-dimethylimidazol-3-ium-1-yl)butanenitrile (PubChem CID 101343661) has the molecular formula C9H14N3+ and a molecular weight of 164.23 g/mol. Its IUPAC name is 4-(2,3-dimethylimidazol-3-ium-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(2,3-dimethylimidazol-3-ium-1-yl)butanenitrile
PubChem CID101343661
Molecular FormulaC9H14N3+
Molecular Weight164.23 g/mol
Exact Mass164.12
IUPAC Name4-(2,3-dimethylimidazol-3-ium-1-yl)butanenitrile
SMILESCc1n(CCCC#N)cc[n+]1C
InChIInChI=1S/C9H14N3/c1-9-11(2)7-8-12(9)6-4-3-5-10/h7-8H,3-4,6H2,1-2H3/q+1
InChIKeyOQGSNQXAYOKVHR-UHFFFAOYSA-N
XLogP0.92
TPSA32.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride
CID 141338372
iodanium 1-butyl-2,3-dimethylimidazol-3-ium
CID 172822864
1-butyl-2,3-dimethylimidazol-3-ium;cyanic acid;isocyanate
CID 173015373
1-dodecyl-2,3-dimethylimidazol-3-ium bromide
CID 87228975
octakis(1-butyl-2,3-dimethylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)
CID 173003963
1-(2-methoxyethyl)-2,3-dimethylimidazol-3-ium
CID 59602015
tetrakis(fluoro(dioxido)borane);octakis(1-hexadecyl-2,3-dimethylimidazol-3-ium)
CID 173164834
1-decyl-2,3-dimethylimidazol-3-ium;tetrafluoroborate;hydrobromide
CID 173037633
tetrakis(fluoro(dioxido)borane);octakis(1-hexyl-2,3-dimethylimidazol-3-ium)
CID 173104205
3-(2,3-dimethylimidazol-3-ium-1-yl)propyl-diphenylphosphane
CID 101461255
1,2-dimethyl-3-[(Z)-octadec-9-enyl]imidazol-1-ium
CID 102311499
2-(2,3-dimethylimidazol-3-ium-1-yl)-N,N-diethylethanamine
CID 88593844

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylimidazol-3-ium-1-yl)butanenitrile?
The IUPAC name of 4-(2,3-dimethylimidazol-3-ium-1-yl)butanenitrile (CID 101343661) is 4-(2,3-dimethylimidazol-3-ium-1-yl)butanenitrile.
What is the SMILES notation for 4-(2,3-dimethylimidazol-3-ium-1-yl)butanenitrile?
The canonical SMILES for 4-(2,3-dimethylimidazol-3-ium-1-yl)butanenitrile is Cc1n(CCCC#N)cc[n+]1C.
What is the InChIKey of 4-(2,3-dimethylimidazol-3-ium-1-yl)butanenitrile?
The InChIKey is OQGSNQXAYOKVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N3/c1-9-11(2)7-8-12(9)6-4-3-5-10/h7-8H,3-4,6H2,1-2H3/q+1.
What are the key properties of 4-(2,3-dimethylimidazol-3-ium-1-yl)butanenitrile?
4-(2,3-dimethylimidazol-3-ium-1-yl)butanenitrile has a molecular weight of 164.23 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylimidazol-3-ium-1-yl)butanenitrile is sourced from PubChem (CID 101343661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).