2-(3-methylimidazol-3-ium-1-yl)ethyl prop-2-enoate;tricyano(trifluoromethyl)boranuide

C13H13BF3N5O2 — CID 159312036

IUPAC2-(3-methylimidazol-3-ium-1-yl)ethyl prop-2-enoate;tricyano(trifluoromethyl)boranuide
SMILESC=CC(=O)OCCn1cc[n+](C)c1.N#C[B-](C#N)(C#N)C(F)(F)F
InChIInChI=1S/C9H13N2O2.C4BF3N3/c1-3-9(12)13-7-6-11-5-4-10(2)8-11;6-4(7,8)5(1-9,2-10)3-11/h3-5,8H,1,6-7H2,2H3;/q+1;-1
InChIKeyLCRAWNVHODWHFH-UHFFFAOYSA-N
MW339.09 g/mol
LogP0.77
Rot. Bonds4

About 2-(3-methylimidazol-3-ium-1-yl)ethyl prop-2-enoate;tricyano(trifluoromethyl)boranuide

2-(3-methylimidazol-3-ium-1-yl)ethyl prop-2-enoate;tricyano(trifluoromethyl)boranuide (PubChem CID 159312036) has the molecular formula C13H13BF3N5O2 and a molecular weight of 339.09 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)ethyl prop-2-enoate;tricyano(trifluoromethyl)boranuide.

Molecular Properties

Compound Name2-(3-methylimidazol-3-ium-1-yl)ethyl prop-2-enoate;tricyano(trifluoromethyl)boranuide
PubChem CID159312036
Molecular FormulaC13H13BF3N5O2
Molecular Weight339.09 g/mol
Exact Mass339.11
IUPAC Name2-(3-methylimidazol-3-ium-1-yl)ethyl prop-2-enoate;tricyano(trifluoromethyl)boranuide
SMILESC=CC(=O)OCCn1cc[n+](C)c1.N#C[B-](C#N)(C#N)C(F)(F)F
InChIInChI=1S/C9H13N2O2.C4BF3N3/c1-3-9(12)13-7-6-11-5-4-10(2)8-11;6-4(7,8)5(1-9,2-10)3-11/h3-5,8H,1,6-7H2,2H3;/q+1;-1
InChIKeyLCRAWNVHODWHFH-UHFFFAOYSA-N
XLogP0.77
TPSA106.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.09
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-(3-methylimidazol-3-ium-1-yl)butyl prop-2-enoate tetrafluoroborate
CID 139999947
2-(3-ethylimidazol-1-ium-1-yl)ethyl prop-2-enoate
CID 101336893
6-(3-ethylimidazol-1-ium-1-yl)hexyl prop-2-enoate
CID 87382982
1-[2-[1-(3-iodophenyl)ethenoxy]ethyl]-3-methylimidazol-3-ium tetrafluoroborate
CID 139217860
12-(3-ethylimidazol-1-ium-1-yl)dodecyl prop-2-enoate bromide
CID 87382533
2-hydroxyethyl prop-2-enoate;prop-2-enenitrile
CID 87740530
2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(2-formylphenoxy)butanoate tetrafluoroborate
CID 11327143
1-butyl-3-methylimidazol-3-ium;methoxy-tris(trifluoromethyl)boranuide
CID 87164260
3-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide
CID 15687231
1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide
CID 46185650
N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine tetrafluoroborate
CID 155683102
1-butyl-3-methylimidazol-3-ium;urea;chloride
CID 174948726

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethyl prop-2-enoate;tricyano(trifluoromethyl)boranuide?
The IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethyl prop-2-enoate;tricyano(trifluoromethyl)boranuide (CID 159312036) is 2-(3-methylimidazol-3-ium-1-yl)ethyl prop-2-enoate;tricyano(trifluoromethyl)boranuide.
What is the SMILES notation for 2-(3-methylimidazol-3-ium-1-yl)ethyl prop-2-enoate;tricyano(trifluoromethyl)boranuide?
The canonical SMILES for 2-(3-methylimidazol-3-ium-1-yl)ethyl prop-2-enoate;tricyano(trifluoromethyl)boranuide is C=CC(=O)OCCn1cc[n+](C)c1.N#C[B-](C#N)(C#N)C(F)(F)F.
What is the InChIKey of 2-(3-methylimidazol-3-ium-1-yl)ethyl prop-2-enoate;tricyano(trifluoromethyl)boranuide?
The InChIKey is LCRAWNVHODWHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N2O2.C4BF3N3/c1-3-9(12)13-7-6-11-5-4-10(2)8-11;6-4(7,8)5(1-9,2-10)3-11/h3-5,8H,1,6-7H2,2H3;/q+1;-1.
What are the key properties of 2-(3-methylimidazol-3-ium-1-yl)ethyl prop-2-enoate;tricyano(trifluoromethyl)boranuide?
2-(3-methylimidazol-3-ium-1-yl)ethyl prop-2-enoate;tricyano(trifluoromethyl)boranuide has a molecular weight of 339.09 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-3-ium-1-yl)ethyl prop-2-enoate;tricyano(trifluoromethyl)boranuide is sourced from PubChem (CID 159312036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).