1-but-3-enyl-1H-imidazol-1-ium tetrafluoroborate

C7H11BF4N2 — CID 87741578

IUPAC1-but-3-enyl-1H-imidazol-1-ium tetrafluoroborate
SMILESC=CCC[NH+]1C=CN=C1.F[B-](F)(F)F
InChIInChI=1S/C7H10N2.BF4/c1-2-3-5-9-6-4-8-7-9;2-1(3,4)5/h2,4,6-7H,1,3,5H2;/q;-1/p+1
InChIKeyDKDQOBWDDOFUON-UHFFFAOYSA-O
MW209.98 g/mol
LogP1.26
Rot. Bonds3

About 1-but-3-enyl-1H-imidazol-1-ium tetrafluoroborate

1-but-3-enyl-1H-imidazol-1-ium tetrafluoroborate (PubChem CID 87741578) has the molecular formula C7H11BF4N2 and a molecular weight of 209.98 g/mol. Its IUPAC name is 1-but-3-enyl-1H-imidazol-1-ium tetrafluoroborate.

Molecular Properties

Compound Name1-but-3-enyl-1H-imidazol-1-ium tetrafluoroborate
PubChem CID87741578
Molecular FormulaC7H11BF4N2
Molecular Weight209.98 g/mol
Exact Mass210.10
IUPAC Name1-but-3-enyl-1H-imidazol-1-ium tetrafluoroborate
SMILESC=CCC[NH+]1C=CN=C1.F[B-](F)(F)F
InChIInChI=1S/C7H10N2.BF4/c1-2-3-5-9-6-4-8-7-9;2-1(3,4)5/h2,4,6-7H,1,3,5H2;/q;-1/p+1
InChIKeyDKDQOBWDDOFUON-UHFFFAOYSA-O
XLogP1.26
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.98
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-1H-imidazol-1-ium tetrafluoroborate?
The IUPAC name of 1-but-3-enyl-1H-imidazol-1-ium tetrafluoroborate (CID 87741578) is 1-but-3-enyl-1H-imidazol-1-ium tetrafluoroborate.
What is the SMILES notation for 1-but-3-enyl-1H-imidazol-1-ium tetrafluoroborate?
The canonical SMILES for 1-but-3-enyl-1H-imidazol-1-ium tetrafluoroborate is C=CCC[NH+]1C=CN=C1.F[B-](F)(F)F.
What is the InChIKey of 1-but-3-enyl-1H-imidazol-1-ium tetrafluoroborate?
The InChIKey is DKDQOBWDDOFUON-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H10N2.BF4/c1-2-3-5-9-6-4-8-7-9;2-1(3,4)5/h2,4,6-7H,1,3,5H2;/q;-1/p+1.
What are the key properties of 1-but-3-enyl-1H-imidazol-1-ium tetrafluoroborate?
1-but-3-enyl-1H-imidazol-1-ium tetrafluoroborate has a molecular weight of 209.98 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-1H-imidazol-1-ium tetrafluoroborate is sourced from PubChem (CID 87741578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).