azane;1-ethyl-3-methylimidazol-3-ium;oxalonitrile

C8H14N5+ — CID 175296554

IUPACazane;1-ethyl-3-methylimidazol-3-ium;oxalonitrile
SMILESCCn1cc[n+](C)c1.N.N#CC#N
InChIInChI=1S/C6H11N2.C2N2.H3N/c1-3-8-5-4-7(2)6-8;3-1-2-4;/h4-6H,3H2,1-2H3;;1H3/q+1;;
InChIKeyFWIHKRVIHZNXOZ-UHFFFAOYSA-N
MW180.23 g/mol
LogP0.53
Rot. Bonds1

About azane;1-ethyl-3-methylimidazol-3-ium;oxalonitrile

azane;1-ethyl-3-methylimidazol-3-ium;oxalonitrile (PubChem CID 175296554) has the molecular formula C8H14N5+ and a molecular weight of 180.23 g/mol. Its IUPAC name is azane;1-ethyl-3-methylimidazol-3-ium;oxalonitrile.

Molecular Properties

Compound Nameazane;1-ethyl-3-methylimidazol-3-ium;oxalonitrile
PubChem CID175296554
Molecular FormulaC8H14N5+
Molecular Weight180.23 g/mol
Exact Mass180.12
IUPAC Nameazane;1-ethyl-3-methylimidazol-3-ium;oxalonitrile
SMILESCCn1cc[n+](C)c1.N.N#CC#N
InChIInChI=1S/C6H11N2.C2N2.H3N/c1-3-8-5-4-7(2)6-8;3-1-2-4;/h4-6H,3H2,1-2H3;;1H3/q+1;;
InChIKeyFWIHKRVIHZNXOZ-UHFFFAOYSA-N
XLogP0.53
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
2-cyanoethenylideneazanide;1-ethyl-3-methylimidazol-3-ium
CID 118798950
CID 87293185
CID 87293185
bis(1-ethyl-3-methylimidazol-3-ium);hydrogen sulfate
CID 140689425
1-ethyl-3-methylimidazol-3-ium;fluorophosphonic acid
CID 173195338
acetic acid;1-ethyl-3-methylimidazol-3-ium;sulfuric acid
CID 139449922
1-ethyl-3-methylimidazol-3-ium;hydrogen sulfate;sulfur monoxide
CID 160555580
2-(3-methylimidazol-3-ium-1-yl)acetonitrile bromide
CID 10176579

Frequently Asked Questions

What is the IUPAC name of azane;1-ethyl-3-methylimidazol-3-ium;oxalonitrile?
The IUPAC name of azane;1-ethyl-3-methylimidazol-3-ium;oxalonitrile (CID 175296554) is azane;1-ethyl-3-methylimidazol-3-ium;oxalonitrile.
What is the SMILES notation for azane;1-ethyl-3-methylimidazol-3-ium;oxalonitrile?
The canonical SMILES for azane;1-ethyl-3-methylimidazol-3-ium;oxalonitrile is CCn1cc[n+](C)c1.N.N#CC#N.
What is the InChIKey of azane;1-ethyl-3-methylimidazol-3-ium;oxalonitrile?
The InChIKey is FWIHKRVIHZNXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N2.C2N2.H3N/c1-3-8-5-4-7(2)6-8;3-1-2-4;/h4-6H,3H2,1-2H3;;1H3/q+1;;.
What are the key properties of azane;1-ethyl-3-methylimidazol-3-ium;oxalonitrile?
azane;1-ethyl-3-methylimidazol-3-ium;oxalonitrile has a molecular weight of 180.23 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-ethyl-3-methylimidazol-3-ium;oxalonitrile is sourced from PubChem (CID 175296554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).