dicyanoboranuide;1-ethyl-3-methylimidazol-3-ium

C8H13BN4 — CID 173491123

IUPACdicyanoboranuide;1-ethyl-3-methylimidazol-3-ium
SMILESCCn1cc[n+](C)c1.N#C[BH2-]C#N
InChIInChI=1S/C6H11N2.C2H2BN2/c1-3-8-5-4-7(2)6-8;4-1-3-2-5/h4-6H,3H2,1-2H3;3H2/q+1;-1
InChIKeyXALQVTCIMOPTGD-UHFFFAOYSA-N
MW176.03 g/mol
LogP-0.55
Rot. Bonds1

About dicyanoboranuide;1-ethyl-3-methylimidazol-3-ium

dicyanoboranuide;1-ethyl-3-methylimidazol-3-ium (PubChem CID 173491123) has the molecular formula C8H13BN4 and a molecular weight of 176.03 g/mol. Its IUPAC name is dicyanoboranuide;1-ethyl-3-methylimidazol-3-ium.

Molecular Properties

Compound Namedicyanoboranuide;1-ethyl-3-methylimidazol-3-ium
PubChem CID173491123
Molecular FormulaC8H13BN4
Molecular Weight176.03 g/mol
Exact Mass176.12
IUPAC Namedicyanoboranuide;1-ethyl-3-methylimidazol-3-ium
SMILESCCn1cc[n+](C)c1.N#C[BH2-]C#N
InChIInChI=1S/C6H11N2.C2H2BN2/c1-3-8-5-4-7(2)6-8;4-1-3-2-5/h4-6H,3H2,1-2H3;3H2/q+1;-1
InChIKeyXALQVTCIMOPTGD-UHFFFAOYSA-N
XLogP-0.55
TPSA56.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.03
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;1-ethyl-3-methylimidazol-3-ium;oxalonitrile
CID 175296554
1-ethyl-3-methylimidazol-3-ium;trihydroiodide
CID 175038579
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
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;pyrimidin-2-amine;chloride
CID 88517074
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 dicyanoboranuide;1-ethyl-3-methylimidazol-3-ium?
The IUPAC name of dicyanoboranuide;1-ethyl-3-methylimidazol-3-ium (CID 173491123) is dicyanoboranuide;1-ethyl-3-methylimidazol-3-ium.
What is the SMILES notation for dicyanoboranuide;1-ethyl-3-methylimidazol-3-ium?
The canonical SMILES for dicyanoboranuide;1-ethyl-3-methylimidazol-3-ium is CCn1cc[n+](C)c1.N#C[BH2-]C#N.
What is the InChIKey of dicyanoboranuide;1-ethyl-3-methylimidazol-3-ium?
The InChIKey is XALQVTCIMOPTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N2.C2H2BN2/c1-3-8-5-4-7(2)6-8;4-1-3-2-5/h4-6H,3H2,1-2H3;3H2/q+1;-1.
What are the key properties of dicyanoboranuide;1-ethyl-3-methylimidazol-3-ium?
dicyanoboranuide;1-ethyl-3-methylimidazol-3-ium has a molecular weight of 176.03 g/mol, XLogP of -0.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dicyanoboranuide;1-ethyl-3-methylimidazol-3-ium is sourced from PubChem (CID 173491123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).