2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium

C16H21NO2 — CID 71716952

IUPAC2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium
SMILESCCOC1[N+]([O-])=C(/C=C/c2ccccc2)CC1(C)C
InChIInChI=1S/C16H21NO2/c1-4-19-15-16(2,3)12-14(17(15)18)11-10-13-8-6-5-7-9-13/h5-11,15H,4,12H2,1-3H3/b11-10+
InChIKeyUHTFYSDUTPSIRH-ZHACJKMWSA-N
MW259.35 g/mol
LogP3.44
Rot. Bonds4

About 2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium

2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium (PubChem CID 71716952) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium.

Molecular Properties

Compound Name2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium
PubChem CID71716952
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium
SMILESCCOC1[N+]([O-])=C(/C=C/c2ccccc2)CC1(C)C
InChIInChI=1S/C16H21NO2/c1-4-19-15-16(2,3)12-14(17(15)18)11-10-13-8-6-5-7-9-13/h5-11,15H,4,12H2,1-3H3/b11-10+
InChIKeyUHTFYSDUTPSIRH-ZHACJKMWSA-N
XLogP3.44
TPSA35.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium?
The IUPAC name of 2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium (CID 71716952) is 2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium.
What is the SMILES notation for 2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium?
The canonical SMILES for 2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium is CCOC1[N+]([O-])=C(/C=C/c2ccccc2)CC1(C)C.
What is the InChIKey of 2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium?
The InChIKey is UHTFYSDUTPSIRH-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H21NO2/c1-4-19-15-16(2,3)12-14(17(15)18)11-10-13-8-6-5-7-9-13/h5-11,15H,4,12H2,1-3H3/b11-10+.
What are the key properties of 2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium?
2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium has a molecular weight of 259.35 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium is sourced from PubChem (CID 71716952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).