3-ethenyl-1-methyl-3H-pyrrol-1-ium

C7H10N+ — CID 20612866

IUPAC3-ethenyl-1-methyl-3H-pyrrol-1-ium
SMILESC=CC1C=C[N+](C)=C1
InChIInChI=1S/C7H10N/c1-3-7-4-5-8(2)6-7/h3-7H,1H2,2H3/q+1
InChIKeySKTSKNFPCQZIEH-UHFFFAOYSA-N
MW108.16 g/mol
LogP1.03
Rot. Bonds1

About 3-ethenyl-1-methyl-3H-pyrrol-1-ium

3-ethenyl-1-methyl-3H-pyrrol-1-ium (PubChem CID 20612866) has the molecular formula C7H10N+ and a molecular weight of 108.16 g/mol. Its IUPAC name is 3-ethenyl-1-methyl-3H-pyrrol-1-ium.

Molecular Properties

Compound Name3-ethenyl-1-methyl-3H-pyrrol-1-ium
PubChem CID20612866
Molecular FormulaC7H10N+
Molecular Weight108.16 g/mol
Exact Mass108.08
IUPAC Name3-ethenyl-1-methyl-3H-pyrrol-1-ium
SMILESC=CC1C=C[N+](C)=C1
InChIInChI=1S/C7H10N/c1-3-7-4-5-8(2)6-7/h3-7H,1H2,2H3/q+1
InChIKeySKTSKNFPCQZIEH-UHFFFAOYSA-N
XLogP1.03
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.16
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-3H-pyrrole
CID 10953038
N-[(E)-3-methylbut-1-enyl]ethanimine
CID 14792735
4-Methyl-3,4-dihydropyridine
CID 14979260
3-Methyl-3,4-dihydropyridine
CID 14979268
1-methyl-3H-pyrrol-1-ium
CID 15202831
1-ethyl-3H-pyrrol-1-ium
CID 20676088
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
2-methyl-N-[(E)-3-methylbut-1-enyl]propan-1-imine
CID 22086823
N-but-1-enylpropan-1-imine
CID 53828011
ethane;3H-pyrrole
CID 54050481

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-1-methyl-3H-pyrrol-1-ium?
The IUPAC name of 3-ethenyl-1-methyl-3H-pyrrol-1-ium (CID 20612866) is 3-ethenyl-1-methyl-3H-pyrrol-1-ium.
What is the SMILES notation for 3-ethenyl-1-methyl-3H-pyrrol-1-ium?
The canonical SMILES for 3-ethenyl-1-methyl-3H-pyrrol-1-ium is C=CC1C=C[N+](C)=C1.
What is the InChIKey of 3-ethenyl-1-methyl-3H-pyrrol-1-ium?
The InChIKey is SKTSKNFPCQZIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N/c1-3-7-4-5-8(2)6-7/h3-7H,1H2,2H3/q+1.
What are the key properties of 3-ethenyl-1-methyl-3H-pyrrol-1-ium?
3-ethenyl-1-methyl-3H-pyrrol-1-ium has a molecular weight of 108.16 g/mol, XLogP of 1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-1-methyl-3H-pyrrol-1-ium is sourced from PubChem (CID 20612866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).