1-but-3-en-2-ylpyridin-1-ium bromide

C9H12BrN — CID 23454940

IUPAC1-but-3-en-2-ylpyridin-1-ium bromide
SMILESC=CC(C)[n+]1ccccc1.[Br-]
InChIInChI=1S/C9H12N.BrH/c1-3-9(2)10-7-5-4-6-8-10;/h3-9H,1H2,2H3;1H/q+1;/p-1
InChIKeyHZANMPVVHIRURD-UHFFFAOYSA-M
MW214.11 g/mol
LogP-1.27
Rot. Bonds2

About 1-but-3-en-2-ylpyridin-1-ium bromide

1-but-3-en-2-ylpyridin-1-ium bromide (PubChem CID 23454940) has the molecular formula C9H12BrN and a molecular weight of 214.11 g/mol. Its IUPAC name is 1-but-3-en-2-ylpyridin-1-ium bromide.

Molecular Properties

Compound Name1-but-3-en-2-ylpyridin-1-ium bromide
PubChem CID23454940
Molecular FormulaC9H12BrN
Molecular Weight214.11 g/mol
Exact Mass213.02
IUPAC Name1-but-3-en-2-ylpyridin-1-ium bromide
SMILESC=CC(C)[n+]1ccccc1.[Br-]
InChIInChI=1S/C9H12N.BrH/c1-3-9(2)10-7-5-4-6-8-10;/h3-9H,1H2,2H3;1H/q+1;/p-1
InChIKeyHZANMPVVHIRURD-UHFFFAOYSA-M
XLogP-1.27
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.11
LogP ≤ 5-1.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-but-3-en-2-ylpyridin-1-ium bromide?
The IUPAC name of 1-but-3-en-2-ylpyridin-1-ium bromide (CID 23454940) is 1-but-3-en-2-ylpyridin-1-ium bromide.
What is the SMILES notation for 1-but-3-en-2-ylpyridin-1-ium bromide?
The canonical SMILES for 1-but-3-en-2-ylpyridin-1-ium bromide is C=CC(C)[n+]1ccccc1.[Br-].
What is the InChIKey of 1-but-3-en-2-ylpyridin-1-ium bromide?
The InChIKey is HZANMPVVHIRURD-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12N.BrH/c1-3-9(2)10-7-5-4-6-8-10;/h3-9H,1H2,2H3;1H/q+1;/p-1.
What are the key properties of 1-but-3-en-2-ylpyridin-1-ium bromide?
1-but-3-en-2-ylpyridin-1-ium bromide has a molecular weight of 214.11 g/mol, XLogP of -1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-en-2-ylpyridin-1-ium bromide is sourced from PubChem (CID 23454940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).