3H-pyrrol-1-ium

C4H6N+ — CID 52940127

IUPAC3H-pyrrol-1-ium
SMILESC1=C[NH+]=CC1
InChIInChI=1S/C4H5N/c1-2-4-5-3-1/h1,3-4H,2H2/p+1
InChIKeyVXIKDBJPBRMXBP-UHFFFAOYSA-O
MW68.10 g/mol
LogP-0.94
Rot. Bonds

About 3H-pyrrol-1-ium

3H-pyrrol-1-ium (PubChem CID 52940127) has the molecular formula C4H6N+ and a molecular weight of 68.10 g/mol. Its IUPAC name is 3H-pyrrol-1-ium.

Molecular Properties

Compound Name3H-pyrrol-1-ium
PubChem CID52940127
Molecular FormulaC4H6N+
Molecular Weight68.10 g/mol
Exact Mass68.05
IUPAC Name3H-pyrrol-1-ium
SMILESC1=C[NH+]=CC1
InChIInChI=1S/C4H5N/c1-2-4-5-3-1/h1,3-4H,2H2/p+1
InChIKeyVXIKDBJPBRMXBP-UHFFFAOYSA-O
XLogP-0.94
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 ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Related Compounds

3H-pyrrole
CID 6857513
3,3-Difluoropyrrol-1-ium
CID 152484333
3H-pyrrol-3-amine
CID 55284676
3H-pyrrole;yttrium
CID 59738572
3,4-Dihydropyridin-1-ium iodide
CID 141580019
(Z)-4-(propylideneamino)but-3-en-1-amine
CID 143064351
2,4-dideuterio-3H-pyrrole
CID 152211409
3,4-Dihydropyridin-1-ium
CID 152744788
4,5-dihydro-3H-azepin-1-ium
CID 152804985
(Z)-4-methyliminobut-1-en-1-amine
CID 153664662
3-ethenyl-3H-pyrrol-1-ium
CID 155760395
CID 159068879
CID 159068879

Frequently Asked Questions

What is the IUPAC name of 3H-pyrrol-1-ium?
The IUPAC name of 3H-pyrrol-1-ium (CID 52940127) is 3H-pyrrol-1-ium.
What is the SMILES notation for 3H-pyrrol-1-ium?
The canonical SMILES for 3H-pyrrol-1-ium is C1=C[NH+]=CC1.
What is the InChIKey of 3H-pyrrol-1-ium?
The InChIKey is VXIKDBJPBRMXBP-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H5N/c1-2-4-5-3-1/h1,3-4H,2H2/p+1.
What are the key properties of 3H-pyrrol-1-ium?
3H-pyrrol-1-ium has a molecular weight of 68.10 g/mol, XLogP of -0.94, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-pyrrol-1-ium is sourced from PubChem (CID 52940127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).