2-cyanoethenylideneazanide;1-ethyl-3-methylimidazol-3-ium

C9H12N4 — CID 118798950

IUPAC2-cyanoethenylideneazanide;1-ethyl-3-methylimidazol-3-ium
SMILESCCn1cc[n+](C)c1.N#CC=C=[N-]
InChIInChI=1S/C6H11N2.C3HN2/c1-3-8-5-4-7(2)6-8;4-2-1-3-5/h4-6H,3H2,1-2H3;1H/q+1;-1
InChIKeyKRBUMGZTLHKAKQ-UHFFFAOYSA-N
MW176.22 g/mol
LogP0.64
Rot. Bonds1

About 2-cyanoethenylideneazanide;1-ethyl-3-methylimidazol-3-ium

2-cyanoethenylideneazanide;1-ethyl-3-methylimidazol-3-ium (PubChem CID 118798950) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is 2-cyanoethenylideneazanide;1-ethyl-3-methylimidazol-3-ium.

Molecular Properties

Compound Name2-cyanoethenylideneazanide;1-ethyl-3-methylimidazol-3-ium
PubChem CID118798950
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC Name2-cyanoethenylideneazanide;1-ethyl-3-methylimidazol-3-ium
SMILESCCn1cc[n+](C)c1.N#CC=C=[N-]
InChIInChI=1S/C6H11N2.C3HN2/c1-3-8-5-4-7(2)6-8;4-2-1-3-5/h4-6H,3H2,1-2H3;1H/q+1;-1
InChIKeyKRBUMGZTLHKAKQ-UHFFFAOYSA-N
XLogP0.64
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-cyanoethenylideneazanide;1-ethyl-3-methylimidazol-3-ium 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

azane;1-ethyl-3-methylimidazol-3-ium;oxalonitrile
CID 175296554
1-ethyl-3-methylimidazol-3-ium;trihydroiodide
CID 175038579
dicyanoboranuide;1-ethyl-3-methylimidazol-3-ium
CID 173491123
CID 87529717
CID 87529717
sodium;cyanocyanamide;1-ethyl-3-methylimidazol-3-ium;dichloride;hydrochloride
CID 175312024
tris(1-ethyl-3-methylimidazol-3-ium);phosphite
CID 140574396
CID 87293185
CID 87293185
1-ethyl-3-methylimidazol-3-ium;trihydroxy(methyl)phosphanium
CID 157370817
bis(1-ethyl-3-methylimidazol-3-ium);sulfate
CID 87371593
1-ethyl-3-methylimidazol-3-ium;1-prop-2-enylimidazole;thiocyanic acid;isothiocyanate
CID 173137774
2-(3-methylimidazol-3-ium-1-yl)acetonitrile bromide
CID 10176579
1-ethyl-3-methylimidazol-3-ium;sulfuric acid;sulfur monoxide
CID 160555581

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethenylideneazanide;1-ethyl-3-methylimidazol-3-ium?
The IUPAC name of 2-cyanoethenylideneazanide;1-ethyl-3-methylimidazol-3-ium (CID 118798950) is 2-cyanoethenylideneazanide;1-ethyl-3-methylimidazol-3-ium.
What is the SMILES notation for 2-cyanoethenylideneazanide;1-ethyl-3-methylimidazol-3-ium?
The canonical SMILES for 2-cyanoethenylideneazanide;1-ethyl-3-methylimidazol-3-ium is CCn1cc[n+](C)c1.N#CC=C=[N-].
What is the InChIKey of 2-cyanoethenylideneazanide;1-ethyl-3-methylimidazol-3-ium?
The InChIKey is KRBUMGZTLHKAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N2.C3HN2/c1-3-8-5-4-7(2)6-8;4-2-1-3-5/h4-6H,3H2,1-2H3;1H/q+1;-1.
What are the key properties of 2-cyanoethenylideneazanide;1-ethyl-3-methylimidazol-3-ium?
2-cyanoethenylideneazanide;1-ethyl-3-methylimidazol-3-ium has a molecular weight of 176.22 g/mol, XLogP of 0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethenylideneazanide;1-ethyl-3-methylimidazol-3-ium is sourced from PubChem (CID 118798950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).