1-ethyl-3H-pyrrol-1-ium

C6H10N+ — CID 20676088

IUPAC1-ethyl-3H-pyrrol-1-ium
SMILESCC[N+]1=CCC=C1
InChIInChI=1S/C6H10N/c1-2-7-5-3-4-6-7/h3,5-6H,2,4H2,1H3/q+1
InChIKeyLWIDXFCXDJVTAR-UHFFFAOYSA-N
MW96.15 g/mol
LogP1.01
Rot. Bonds1

About 1-ethyl-3H-pyrrol-1-ium

1-ethyl-3H-pyrrol-1-ium (PubChem CID 20676088) has the molecular formula C6H10N+ and a molecular weight of 96.15 g/mol. Its IUPAC name is 1-ethyl-3H-pyrrol-1-ium.

Molecular Properties

Compound Name1-ethyl-3H-pyrrol-1-ium
PubChem CID20676088
Molecular FormulaC6H10N+
Molecular Weight96.15 g/mol
Exact Mass96.08
IUPAC Name1-ethyl-3H-pyrrol-1-ium
SMILESCC[N+]1=CCC=C1
InChIInChI=1S/C6H10N/c1-2-7-5-3-4-6-7/h3,5-6H,2,4H2,1H3/q+1
InChIKeyLWIDXFCXDJVTAR-UHFFFAOYSA-N
XLogP1.01
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.15
LogP ≤ 51.01
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

3H-pyrrole
CID 6857513
(1E)-N-(Prop-1-en-1-yl)propan-1-imine
CID 54113889
3-methyl-3H-pyrrole
CID 10953038
N-[(E)-prop-1-enyl]propan-1-imine
CID 12603153
1-methyl-3H-pyrrol-1-ium
CID 15202831
3-ethenyl-1-methyl-3H-pyrrol-1-ium
CID 20612866
1-tert-butyl-3H-pyrrol-1-ium
CID 20676095
1,4-dimethyl-3H-pyrrol-1-ium
CID 20688981
1-propan-2-yl-3H-pyrrol-1-ium
CID 21364635
3,4-Dihydropyridine;ethane
CID 53729493
N-but-1-enylpropan-1-imine
CID 53828011
N-but-1-enylbutan-1-imine
CID 53833808

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3H-pyrrol-1-ium?
The IUPAC name of 1-ethyl-3H-pyrrol-1-ium (CID 20676088) is 1-ethyl-3H-pyrrol-1-ium.
What is the SMILES notation for 1-ethyl-3H-pyrrol-1-ium?
The canonical SMILES for 1-ethyl-3H-pyrrol-1-ium is CC[N+]1=CCC=C1.
What is the InChIKey of 1-ethyl-3H-pyrrol-1-ium?
The InChIKey is LWIDXFCXDJVTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N/c1-2-7-5-3-4-6-7/h3,5-6H,2,4H2,1H3/q+1.
What are the key properties of 1-ethyl-3H-pyrrol-1-ium?
1-ethyl-3H-pyrrol-1-ium has a molecular weight of 96.15 g/mol, XLogP of 1.01, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3H-pyrrol-1-ium is sourced from PubChem (CID 20676088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).