(4-bromophenyl)-(1-methylpyridin-1-ium-4-yl)methanone tetrafluoroborate

C13H11BBrF4NO — CID 11783436

IUPAC(4-bromophenyl)-(1-methylpyridin-1-ium-4-yl)methanone tetrafluoroborate
SMILESC[n+]1ccc(C(=O)c2ccc(Br)cc2)cc1.F[B-](F)(F)F
InChIInChI=1S/C13H11BrNO.BF4/c1-15-8-6-11(7-9-15)13(16)10-2-4-12(14)5-3-10;2-1(3,4)5/h2-9H,1H3;/q+1;-1
InChIKeyKUMYMFIYYNXHEA-UHFFFAOYSA-N
MW363.95 g/mol
LogP3.80
Rot. Bonds2

About (4-bromophenyl)-(1-methylpyridin-1-ium-4-yl)methanone tetrafluoroborate

(4-bromophenyl)-(1-methylpyridin-1-ium-4-yl)methanone tetrafluoroborate (PubChem CID 11783436) has the molecular formula C13H11BBrF4NO and a molecular weight of 363.95 g/mol. Its IUPAC name is (4-bromophenyl)-(1-methylpyridin-1-ium-4-yl)methanone tetrafluoroborate.

Molecular Properties

Compound Name(4-bromophenyl)-(1-methylpyridin-1-ium-4-yl)methanone tetrafluoroborate
PubChem CID11783436
Molecular FormulaC13H11BBrF4NO
Molecular Weight363.95 g/mol
Exact Mass363.01
IUPAC Name(4-bromophenyl)-(1-methylpyridin-1-ium-4-yl)methanone tetrafluoroborate
SMILESC[n+]1ccc(C(=O)c2ccc(Br)cc2)cc1.F[B-](F)(F)F
InChIInChI=1S/C13H11BrNO.BF4/c1-15-8-6-11(7-9-15)13(16)10-2-4-12(14)5-3-10;2-1(3,4)5/h2-9H,1H3;/q+1;-1
InChIKeyKUMYMFIYYNXHEA-UHFFFAOYSA-N
XLogP3.80
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.95
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

(1-methylpyridin-1-ium-4-yl)-(4-methylsulfanylphenyl)methanone tetrafluoroborate
CID 10925578
(4-ethynylphenyl)-(1-methylpyridin-1-ium-4-yl)methanone
CID 10859831
4-bromo-1-methylpyridin-1-ium iodide
CID 12934371
methyl 5-(4-bromobenzoyl)-2-fluorobenzoate
CID 66724811
(4-bromophenyl)-(4-methoxyphenyl)methanone
CID 794333
(4-bromophenyl)-(2,3,4-trifluorophenyl)methanone
CID 62963924
(4-bromophenyl)-(3-fluoro-5-methylphenyl)methanone
CID 24723251
(2-amino-5-fluorophenyl)-(4-bromophenyl)methanone
CID 13408104
N-[(E)-(4-bromophenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide iodide
CID 5334007
N-[(E)-(4-bromophenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide;hydroiodide
CID 126957688
2,2,2-tribromo-1-(4-bromophenyl)ethanone
CID 13089840
(4-bromophenyl)-(5-methylfuran-3-yl)methanone
CID 114819423

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-(1-methylpyridin-1-ium-4-yl)methanone tetrafluoroborate?
The IUPAC name of (4-bromophenyl)-(1-methylpyridin-1-ium-4-yl)methanone tetrafluoroborate (CID 11783436) is (4-bromophenyl)-(1-methylpyridin-1-ium-4-yl)methanone tetrafluoroborate.
What is the SMILES notation for (4-bromophenyl)-(1-methylpyridin-1-ium-4-yl)methanone tetrafluoroborate?
The canonical SMILES for (4-bromophenyl)-(1-methylpyridin-1-ium-4-yl)methanone tetrafluoroborate is C[n+]1ccc(C(=O)c2ccc(Br)cc2)cc1.F[B-](F)(F)F.
What is the InChIKey of (4-bromophenyl)-(1-methylpyridin-1-ium-4-yl)methanone tetrafluoroborate?
The InChIKey is KUMYMFIYYNXHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrNO.BF4/c1-15-8-6-11(7-9-15)13(16)10-2-4-12(14)5-3-10;2-1(3,4)5/h2-9H,1H3;/q+1;-1.
What are the key properties of (4-bromophenyl)-(1-methylpyridin-1-ium-4-yl)methanone tetrafluoroborate?
(4-bromophenyl)-(1-methylpyridin-1-ium-4-yl)methanone tetrafluoroborate has a molecular weight of 363.95 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-(1-methylpyridin-1-ium-4-yl)methanone tetrafluoroborate is sourced from PubChem (CID 11783436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).