2-(3-ethylimidazol-1-ium-1-yl)ethyl 2-methylprop-2-enoate;tetracyanoboranuide

C15H17BN6O2 — CID 144847445

IUPAC2-(3-ethylimidazol-1-ium-1-yl)ethyl 2-methylprop-2-enoate;tetracyanoboranuide
SMILESC=C(C)C(=O)OCC[n+]1ccn(CC)c1.N#C[B-](C#N)(C#N)C#N
InChIInChI=1S/C11H17N2O2.C4BN4/c1-4-12-5-6-13(9-12)7-8-15-11(14)10(2)3;6-1-5(2-7,3-8)4-9/h5-6,9H,2,4,7-8H2,1,3H3;/q+1;-1
InChIKeyXNBVDWZHRCZSSN-UHFFFAOYSA-N
MW324.15 g/mol
LogP0.60
Rot. Bonds5

About 2-(3-ethylimidazol-1-ium-1-yl)ethyl 2-methylprop-2-enoate;tetracyanoboranuide

2-(3-ethylimidazol-1-ium-1-yl)ethyl 2-methylprop-2-enoate;tetracyanoboranuide (PubChem CID 144847445) has the molecular formula C15H17BN6O2 and a molecular weight of 324.15 g/mol. Its IUPAC name is 2-(3-ethylimidazol-1-ium-1-yl)ethyl 2-methylprop-2-enoate;tetracyanoboranuide.

Molecular Properties

Compound Name2-(3-ethylimidazol-1-ium-1-yl)ethyl 2-methylprop-2-enoate;tetracyanoboranuide
PubChem CID144847445
Molecular FormulaC15H17BN6O2
Molecular Weight324.15 g/mol
Exact Mass324.15
IUPAC Name2-(3-ethylimidazol-1-ium-1-yl)ethyl 2-methylprop-2-enoate;tetracyanoboranuide
SMILESC=C(C)C(=O)OCC[n+]1ccn(CC)c1.N#C[B-](C#N)(C#N)C#N
InChIInChI=1S/C11H17N2O2.C4BN4/c1-4-12-5-6-13(9-12)7-8-15-11(14)10(2)3;6-1-5(2-7,3-8)4-9/h5-6,9H,2,4,7-8H2,1,3H3;/q+1;-1
InChIKeyXNBVDWZHRCZSSN-UHFFFAOYSA-N
XLogP0.60
TPSA130.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.15
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate hydroxide
CID 90046870
2-(3-ethylimidazol-1-ium-1-yl)ethyl prop-2-enoate
CID 101336893
2-[3-[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]imidazol-3-ium-1-yl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate
CID 159918229
2-[3-(3-dodecylimidazol-3-ium-1-yl)propanoyloxy]ethyl 2-methylprop-2-enoate
CID 89309994
1-ethyl-3-methylimidazol-3-ium;3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid
CID 175840300
6-(3-ethylimidazol-1-ium-1-yl)hexyl prop-2-enoate
CID 87382982
12-(3-ethylimidazol-1-ium-1-yl)dodecyl prop-2-enoate bromide
CID 87382533
1-(2-chloroethyl)-3-ethylimidazol-1-ium chloride
CID 141218424
1-butyl-3-ethylimidazol-1-ium
CID 10313448
butyl 2-methylprop-2-enoate;2-methylprop-1-ene;prop-2-enenitrile
CID 174821612
2-[4-[1-(2-phenylmethoxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl 2-methylprop-2-enoate
CID 20607694
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylimidazol-1-ium-1-yl)ethyl 2-methylprop-2-enoate;tetracyanoboranuide?
The IUPAC name of 2-(3-ethylimidazol-1-ium-1-yl)ethyl 2-methylprop-2-enoate;tetracyanoboranuide (CID 144847445) is 2-(3-ethylimidazol-1-ium-1-yl)ethyl 2-methylprop-2-enoate;tetracyanoboranuide.
What is the SMILES notation for 2-(3-ethylimidazol-1-ium-1-yl)ethyl 2-methylprop-2-enoate;tetracyanoboranuide?
The canonical SMILES for 2-(3-ethylimidazol-1-ium-1-yl)ethyl 2-methylprop-2-enoate;tetracyanoboranuide is C=C(C)C(=O)OCC[n+]1ccn(CC)c1.N#C[B-](C#N)(C#N)C#N.
What is the InChIKey of 2-(3-ethylimidazol-1-ium-1-yl)ethyl 2-methylprop-2-enoate;tetracyanoboranuide?
The InChIKey is XNBVDWZHRCZSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N2O2.C4BN4/c1-4-12-5-6-13(9-12)7-8-15-11(14)10(2)3;6-1-5(2-7,3-8)4-9/h5-6,9H,2,4,7-8H2,1,3H3;/q+1;-1.
What are the key properties of 2-(3-ethylimidazol-1-ium-1-yl)ethyl 2-methylprop-2-enoate;tetracyanoboranuide?
2-(3-ethylimidazol-1-ium-1-yl)ethyl 2-methylprop-2-enoate;tetracyanoboranuide has a molecular weight of 324.15 g/mol, XLogP of 0.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylimidazol-1-ium-1-yl)ethyl 2-methylprop-2-enoate;tetracyanoboranuide is sourced from PubChem (CID 144847445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).