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

C15H19NO2 — CID 45277869

IUPAC2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium
SMILESCOC1[N+]([O-])=C(/C=C/c2ccccc2)CC1(C)C
InChIInChI=1S/C15H19NO2/c1-15(2)11-13(16(17)14(15)18-3)10-9-12-7-5-4-6-8-12/h4-10,14H,11H2,1-3H3/b10-9+
InChIKeySMDIYMPYWLCZDA-MDZDMXLPSA-N
MW245.32 g/mol
LogP3.05
Rot. Bonds3

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

2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium (PubChem CID 45277869) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium.

Molecular Properties

Compound Name2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium
PubChem CID45277869
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium
SMILESCOC1[N+]([O-])=C(/C=C/c2ccccc2)CC1(C)C
InChIInChI=1S/C15H19NO2/c1-15(2)11-13(16(17)14(15)18-3)10-9-12-7-5-4-6-8-12/h4-10,14H,11H2,1-3H3/b10-9+
InChIKeySMDIYMPYWLCZDA-MDZDMXLPSA-N
XLogP3.05
TPSA35.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium?
The IUPAC name of 2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium (CID 45277869) is 2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium.
What is the SMILES notation for 2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium?
The canonical SMILES for 2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium is COC1[N+]([O-])=C(/C=C/c2ccccc2)CC1(C)C.
What is the InChIKey of 2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium?
The InChIKey is SMDIYMPYWLCZDA-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H19NO2/c1-15(2)11-13(16(17)14(15)18-3)10-9-12-7-5-4-6-8-12/h4-10,14H,11H2,1-3H3/b10-9+.
What are the key properties of 2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium?
2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium has a molecular weight of 245.32 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium is sourced from PubChem (CID 45277869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).