ethyl acetate;3-methyl-1H-imidazol-3-ium;tetrafluoroborate

C8H15BF4N2O2 — CID 158541520

IUPACethyl acetate;3-methyl-1H-imidazol-3-ium;tetrafluoroborate
SMILESCCOC(C)=O.C[n+]1cc[nH]c1.F[B-](F)(F)F
InChIInChI=1S/C4H6N2.C4H8O2.BF4/c1-6-3-2-5-4-6;1-3-6-4(2)5;2-1(3,4)5/h2-4H,1H3;3H2,1-2H3;/q;;-1/p+1
InChIKeyHOORXYRDQFSNPG-UHFFFAOYSA-O
MW258.02 g/mol
LogP1.71
Rot. Bonds1

About ethyl acetate;3-methyl-1H-imidazol-3-ium;tetrafluoroborate

ethyl acetate;3-methyl-1H-imidazol-3-ium;tetrafluoroborate (PubChem CID 158541520) has the molecular formula C8H15BF4N2O2 and a molecular weight of 258.02 g/mol. Its IUPAC name is ethyl acetate;3-methyl-1H-imidazol-3-ium;tetrafluoroborate.

Molecular Properties

Compound Nameethyl acetate;3-methyl-1H-imidazol-3-ium;tetrafluoroborate
PubChem CID158541520
Molecular FormulaC8H15BF4N2O2
Molecular Weight258.02 g/mol
Exact Mass258.12
IUPAC Nameethyl acetate;3-methyl-1H-imidazol-3-ium;tetrafluoroborate
SMILESCCOC(C)=O.C[n+]1cc[nH]c1.F[B-](F)(F)F
InChIInChI=1S/C4H6N2.C4H8O2.BF4/c1-6-3-2-5-4-6;1-3-6-4(2)5;2-1(3,4)5/h2-4H,1H3;3H2,1-2H3;/q;;-1/p+1
InChIKeyHOORXYRDQFSNPG-UHFFFAOYSA-O
XLogP1.71
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.02
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3-methyl-1H-imidazol-3-ium;palladium(2+)
CID 87465716
ethyl acetate;pentahydrate
CID 173286699
ethyl acetate;octacontahydrate
CID 173077486
ethyl acetate;pentacontahydrate
CID 173010597
ethyl acetate;λ2-plumbane
CID 173068495
ethyl acetate;hydroiodide
CID 159926796
ethyl acetate;trihydrochloride
CID 141039771
ethyl acetate;dihydrochloride
CID 21477582
ethyl acetate;methanol
CID 173029748
ethyl acetate;methanol
CID 173278723
ethyl acetate;octacontahydrate
CID 173010859
ethyl acetate;heptahydrate
CID 173010679

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;3-methyl-1H-imidazol-3-ium;tetrafluoroborate?
The IUPAC name of ethyl acetate;3-methyl-1H-imidazol-3-ium;tetrafluoroborate (CID 158541520) is ethyl acetate;3-methyl-1H-imidazol-3-ium;tetrafluoroborate.
What is the SMILES notation for ethyl acetate;3-methyl-1H-imidazol-3-ium;tetrafluoroborate?
The canonical SMILES for ethyl acetate;3-methyl-1H-imidazol-3-ium;tetrafluoroborate is CCOC(C)=O.C[n+]1cc[nH]c1.F[B-](F)(F)F.
What is the InChIKey of ethyl acetate;3-methyl-1H-imidazol-3-ium;tetrafluoroborate?
The InChIKey is HOORXYRDQFSNPG-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H6N2.C4H8O2.BF4/c1-6-3-2-5-4-6;1-3-6-4(2)5;2-1(3,4)5/h2-4H,1H3;3H2,1-2H3;/q;;-1/p+1.
What are the key properties of ethyl acetate;3-methyl-1H-imidazol-3-ium;tetrafluoroborate?
ethyl acetate;3-methyl-1H-imidazol-3-ium;tetrafluoroborate has a molecular weight of 258.02 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;3-methyl-1H-imidazol-3-ium;tetrafluoroborate is sourced from PubChem (CID 158541520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).