pyrrolizin-4-ium bromide

C7H6BrN — CID 142725194

IUPACpyrrolizin-4-ium bromide
SMILESC1=CC2=CC=C[N+]2=C1.[Br-]
InChIInChI=1S/C7H6N.BrH/c1-3-7-4-2-6-8(7)5-1;/h1-6H;1H/q+1;/p-1
InChIKeyBBSSIOILUBZWGE-UHFFFAOYSA-M
MW184.04 g/mol
LogP-1.95
Rot. Bonds

About pyrrolizin-4-ium bromide

pyrrolizin-4-ium bromide (PubChem CID 142725194) has the molecular formula C7H6BrN and a molecular weight of 184.04 g/mol. Its IUPAC name is pyrrolizin-4-ium bromide.

Molecular Properties

Compound Namepyrrolizin-4-ium bromide
PubChem CID142725194
Molecular FormulaC7H6BrN
Molecular Weight184.04 g/mol
Exact Mass182.97
IUPAC Namepyrrolizin-4-ium bromide
SMILESC1=CC2=CC=C[N+]2=C1.[Br-]
InChIInChI=1S/C7H6N.BrH/c1-3-7-4-2-6-8(7)5-1;/h1-6H;1H/q+1;/p-1
InChIKeyBBSSIOILUBZWGE-UHFFFAOYSA-M
XLogP-1.95
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.04
LogP ≤ 5-1.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyrrolizin-4-ium bromide?
The IUPAC name of pyrrolizin-4-ium bromide (CID 142725194) is pyrrolizin-4-ium bromide.
What is the SMILES notation for pyrrolizin-4-ium bromide?
The canonical SMILES for pyrrolizin-4-ium bromide is C1=CC2=CC=C[N+]2=C1.[Br-].
What is the InChIKey of pyrrolizin-4-ium bromide?
The InChIKey is BBSSIOILUBZWGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6N.BrH/c1-3-7-4-2-6-8(7)5-1;/h1-6H;1H/q+1;/p-1.
What are the key properties of pyrrolizin-4-ium bromide?
pyrrolizin-4-ium bromide has a molecular weight of 184.04 g/mol, XLogP of -1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolizin-4-ium bromide is sourced from PubChem (CID 142725194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).