2H-pyrrol-1-ium

C4H6N+ — CID 52940261

IUPAC2H-pyrrol-1-ium
SMILESC1=CC[NH+]=C1
InChIInChI=1S/C4H5N/c1-2-4-5-3-1/h1-3H,4H2/p+1
InChIKeyJZIBVTUXIVIFGC-UHFFFAOYSA-O
MW68.10 g/mol
LogP-1.29
Rot. Bonds

About 2H-pyrrol-1-ium

2H-pyrrol-1-ium (PubChem CID 52940261) has the molecular formula C4H6N+ and a molecular weight of 68.10 g/mol. Its IUPAC name is 2H-pyrrol-1-ium.

Molecular Properties

Compound Name2H-pyrrol-1-ium
PubChem CID52940261
Molecular FormulaC4H6N+
Molecular Weight68.10 g/mol
Exact Mass68.05
IUPAC Name2H-pyrrol-1-ium
SMILESC1=CC[NH+]=C1
InChIInChI=1S/C4H5N/c1-2-4-5-3-1/h1-3H,4H2/p+1
InChIKeyJZIBVTUXIVIFGC-UHFFFAOYSA-O
XLogP-1.29
TPSA13.97 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50068.10
LogP ≤ 5-1.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2H-pyrrol-1-ium?
The IUPAC name of 2H-pyrrol-1-ium (CID 52940261) is 2H-pyrrol-1-ium.
What is the SMILES notation for 2H-pyrrol-1-ium?
The canonical SMILES for 2H-pyrrol-1-ium is C1=CC[NH+]=C1.
What is the InChIKey of 2H-pyrrol-1-ium?
The InChIKey is JZIBVTUXIVIFGC-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H5N/c1-2-4-5-3-1/h1-3H,4H2/p+1.
What are the key properties of 2H-pyrrol-1-ium?
2H-pyrrol-1-ium has a molecular weight of 68.10 g/mol, XLogP of -1.29, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-pyrrol-1-ium is sourced from PubChem (CID 52940261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).