pyrrolizin-4-ium

C7H6N+ — CID 21192104

IUPACpyrrolizin-4-ium
SMILESC1=CC2=CC=C[N+]2=C1
InChIInChI=1S/C7H6N/c1-3-7-4-2-6-8(7)5-1/h1-6H/q+1
InChIKeyNKBQUHOSJDJSBT-UHFFFAOYSA-N
MW104.13 g/mol
LogP1.05
Rot. Bonds

About pyrrolizin-4-ium

pyrrolizin-4-ium (PubChem CID 21192104) has the molecular formula C7H6N+ and a molecular weight of 104.13 g/mol. Its IUPAC name is pyrrolizin-4-ium.

Molecular Properties

Compound Namepyrrolizin-4-ium
PubChem CID21192104
Molecular FormulaC7H6N+
Molecular Weight104.13 g/mol
Exact Mass104.05
IUPAC Namepyrrolizin-4-ium
SMILESC1=CC2=CC=C[N+]2=C1
InChIInChI=1S/C7H6N/c1-3-7-4-2-6-8(7)5-1/h1-6H/q+1
InChIKeyNKBQUHOSJDJSBT-UHFFFAOYSA-N
XLogP1.05
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.13
LogP ≤ 51.05
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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Related Compounds

Azafulvene
CID 66958297
(1E)-N,N-dimethyl-1-pyrrol-2-ylidenemethanamine
CID 13864872
2-Ethenylidenepyrrole
CID 15272976
6-Dimethylamino-1-azafulvene
CID 54170759
2-Ethylidenepyrrole
CID 54219721
Pyrrolo[1,2-c]imidazol-4-ium
CID 68711967
Pyrrolizin-4-ium perchlorate
CID 88691155
Pyrrolizin-4-ium bromide
CID 142725194
Pyrrolizin-4-ium chloride
CID 142725200
CID 160172582
CID 160172582
(1Z)-N,N-dimethyl-1-pyrrol-2-ylidenemethanamine
CID 129406208

Frequently Asked Questions

What is the IUPAC name of pyrrolizin-4-ium?
The IUPAC name of pyrrolizin-4-ium (CID 21192104) is pyrrolizin-4-ium.
What is the SMILES notation for pyrrolizin-4-ium?
The canonical SMILES for pyrrolizin-4-ium is C1=CC2=CC=C[N+]2=C1.
What is the InChIKey of pyrrolizin-4-ium?
The InChIKey is NKBQUHOSJDJSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N/c1-3-7-4-2-6-8(7)5-1/h1-6H/q+1.
What are the key properties of pyrrolizin-4-ium?
pyrrolizin-4-ium has a molecular weight of 104.13 g/mol, XLogP of 1.05, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolizin-4-ium is sourced from PubChem (CID 21192104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).