4-methyl-1H-imidazol-1-ium tetrafluoroborate

C4H7BF4N2 — CID 142862704

IUPAC4-methyl-1H-imidazol-1-ium tetrafluoroborate
SMILESCC1=C[NH2+]C=N1.F[B-](F)(F)F
InChIInChI=1S/C4H6N2.BF4/c1-4-2-5-3-6-4;2-1(3,4)5/h2-3H,1H3,(H,5,6);/q;-1/p+1
InChIKeySQOBQDVBBWGEAW-UHFFFAOYSA-O
MW169.92 g/mol
LogP0.75
Rot. Bonds

About 4-methyl-1H-imidazol-1-ium tetrafluoroborate

4-methyl-1H-imidazol-1-ium tetrafluoroborate (PubChem CID 142862704) has the molecular formula C4H7BF4N2 and a molecular weight of 169.92 g/mol. Its IUPAC name is 4-methyl-1H-imidazol-1-ium tetrafluoroborate.

Molecular Properties

Compound Name4-methyl-1H-imidazol-1-ium tetrafluoroborate
PubChem CID142862704
Molecular FormulaC4H7BF4N2
Molecular Weight169.92 g/mol
Exact Mass170.06
IUPAC Name4-methyl-1H-imidazol-1-ium tetrafluoroborate
SMILESCC1=C[NH2+]C=N1.F[B-](F)(F)F
InChIInChI=1S/C4H6N2.BF4/c1-4-2-5-3-6-4;2-1(3,4)5/h2-3H,1H3,(H,5,6);/q;-1/p+1
InChIKeySQOBQDVBBWGEAW-UHFFFAOYSA-O
XLogP0.75
TPSA28.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.92
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1H-imidazol-1-ium tetrafluoroborate?
The IUPAC name of 4-methyl-1H-imidazol-1-ium tetrafluoroborate (CID 142862704) is 4-methyl-1H-imidazol-1-ium tetrafluoroborate.
What is the SMILES notation for 4-methyl-1H-imidazol-1-ium tetrafluoroborate?
The canonical SMILES for 4-methyl-1H-imidazol-1-ium tetrafluoroborate is CC1=C[NH2+]C=N1.F[B-](F)(F)F.
What is the InChIKey of 4-methyl-1H-imidazol-1-ium tetrafluoroborate?
The InChIKey is SQOBQDVBBWGEAW-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H6N2.BF4/c1-4-2-5-3-6-4;2-1(3,4)5/h2-3H,1H3,(H,5,6);/q;-1/p+1.
What are the key properties of 4-methyl-1H-imidazol-1-ium tetrafluoroborate?
4-methyl-1H-imidazol-1-ium tetrafluoroborate has a molecular weight of 169.92 g/mol, XLogP of 0.75, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1H-imidazol-1-ium tetrafluoroborate is sourced from PubChem (CID 142862704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).