1-[1-(3-bromophenyl)ethenyl]pyridin-1-ium tetrafluoroborate

C13H11BBrF4N — CID 13498907

IUPAC1-[1-(3-bromophenyl)ethenyl]pyridin-1-ium tetrafluoroborate
SMILESC=C(c1cccc(Br)c1)[n+]1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C13H11BrN.BF4/c1-11(15-8-3-2-4-9-15)12-6-5-7-13(14)10-12;2-1(3,4)5/h2-10H,1H2;/q+1;-1
InChIKeyBSGFVQUCISXAMU-UHFFFAOYSA-N
MW347.95 g/mol
LogP4.56
Rot. Bonds2

About 1-[1-(3-bromophenyl)ethenyl]pyridin-1-ium tetrafluoroborate

1-[1-(3-bromophenyl)ethenyl]pyridin-1-ium tetrafluoroborate (PubChem CID 13498907) has the molecular formula C13H11BBrF4N and a molecular weight of 347.95 g/mol. Its IUPAC name is 1-[1-(3-bromophenyl)ethenyl]pyridin-1-ium tetrafluoroborate.

Molecular Properties

Compound Name1-[1-(3-bromophenyl)ethenyl]pyridin-1-ium tetrafluoroborate
PubChem CID13498907
Molecular FormulaC13H11BBrF4N
Molecular Weight347.95 g/mol
Exact Mass347.01
IUPAC Name1-[1-(3-bromophenyl)ethenyl]pyridin-1-ium tetrafluoroborate
SMILESC=C(c1cccc(Br)c1)[n+]1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C13H11BrN.BF4/c1-11(15-8-3-2-4-9-15)12-6-5-7-13(14)10-12;2-1(3,4)5/h2-10H,1H2;/q+1;-1
InChIKeyBSGFVQUCISXAMU-UHFFFAOYSA-N
XLogP4.56
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.95
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromophenyl)ethenyl]pyridin-1-ium tetrafluoroborate?
The IUPAC name of 1-[1-(3-bromophenyl)ethenyl]pyridin-1-ium tetrafluoroborate (CID 13498907) is 1-[1-(3-bromophenyl)ethenyl]pyridin-1-ium tetrafluoroborate.
What is the SMILES notation for 1-[1-(3-bromophenyl)ethenyl]pyridin-1-ium tetrafluoroborate?
The canonical SMILES for 1-[1-(3-bromophenyl)ethenyl]pyridin-1-ium tetrafluoroborate is C=C(c1cccc(Br)c1)[n+]1ccccc1.F[B-](F)(F)F.
What is the InChIKey of 1-[1-(3-bromophenyl)ethenyl]pyridin-1-ium tetrafluoroborate?
The InChIKey is BSGFVQUCISXAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN.BF4/c1-11(15-8-3-2-4-9-15)12-6-5-7-13(14)10-12;2-1(3,4)5/h2-10H,1H2;/q+1;-1.
What are the key properties of 1-[1-(3-bromophenyl)ethenyl]pyridin-1-ium tetrafluoroborate?
1-[1-(3-bromophenyl)ethenyl]pyridin-1-ium tetrafluoroborate has a molecular weight of 347.95 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromophenyl)ethenyl]pyridin-1-ium tetrafluoroborate is sourced from PubChem (CID 13498907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).