2-ethenyl-5-methyl-1-oxido-3,4-dihydro-2H-pyrrol-1-ium

C7H11NO — CID 45092479

IUPAC2-ethenyl-5-methyl-1-oxido-3,4-dihydro-2H-pyrrol-1-ium
SMILESC=CC1CCC(C)=[N+]1[O-]
InChIInChI=1S/C7H11NO/c1-3-7-5-4-6(2)8(7)9/h3,7H,1,4-5H2,2H3
InChIKeyZDYLFJRMJGCNOX-UHFFFAOYSA-N
MW125.17 g/mol
LogP1.31
Rot. Bonds1

About 2-ethenyl-5-methyl-1-oxido-3,4-dihydro-2H-pyrrol-1-ium

2-ethenyl-5-methyl-1-oxido-3,4-dihydro-2H-pyrrol-1-ium (PubChem CID 45092479) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 2-ethenyl-5-methyl-1-oxido-3,4-dihydro-2H-pyrrol-1-ium.

Molecular Properties

Compound Name2-ethenyl-5-methyl-1-oxido-3,4-dihydro-2H-pyrrol-1-ium
PubChem CID45092479
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name2-ethenyl-5-methyl-1-oxido-3,4-dihydro-2H-pyrrol-1-ium
SMILESC=CC1CCC(C)=[N+]1[O-]
InChIInChI=1S/C7H11NO/c1-3-7-5-4-6(2)8(7)9/h3,7H,1,4-5H2,2H3
InChIKeyZDYLFJRMJGCNOX-UHFFFAOYSA-N
XLogP1.31
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-5-methyl-1-oxido-3,4-dihydro-2H-pyrrol-1-ium?
The IUPAC name of 2-ethenyl-5-methyl-1-oxido-3,4-dihydro-2H-pyrrol-1-ium (CID 45092479) is 2-ethenyl-5-methyl-1-oxido-3,4-dihydro-2H-pyrrol-1-ium.
What is the SMILES notation for 2-ethenyl-5-methyl-1-oxido-3,4-dihydro-2H-pyrrol-1-ium?
The canonical SMILES for 2-ethenyl-5-methyl-1-oxido-3,4-dihydro-2H-pyrrol-1-ium is C=CC1CCC(C)=[N+]1[O-].
What is the InChIKey of 2-ethenyl-5-methyl-1-oxido-3,4-dihydro-2H-pyrrol-1-ium?
The InChIKey is ZDYLFJRMJGCNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-3-7-5-4-6(2)8(7)9/h3,7H,1,4-5H2,2H3.
What are the key properties of 2-ethenyl-5-methyl-1-oxido-3,4-dihydro-2H-pyrrol-1-ium?
2-ethenyl-5-methyl-1-oxido-3,4-dihydro-2H-pyrrol-1-ium has a molecular weight of 125.17 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-5-methyl-1-oxido-3,4-dihydro-2H-pyrrol-1-ium is sourced from PubChem (CID 45092479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).