1-[4-(methylperoxymethyl)phenyl]-4-(5-methylthiophen-2-yl)pyrrole-3-carbonitrile

C18H16N2O2S — CID 88947711

IUPAC1-[4-(methylperoxymethyl)phenyl]-4-(5-methylthiophen-2-yl)pyrrole-3-carbonitrile
SMILESCOOCc1ccc(-n2cc(C#N)c(-c3ccc(C)s3)c2)cc1
InChIInChI=1S/C18H16N2O2S/c1-13-3-8-18(23-13)17-11-20(10-15(17)9-19)16-6-4-14(5-7-16)12-22-21-2/h3-8,10-11H,12H2,1-2H3
InChIKeyJUXOZUJRAOTDPP-UHFFFAOYSA-N
MW324.41 g/mol
LogP4.46
Rot. Bonds5

About 1-[4-(methylperoxymethyl)phenyl]-4-(5-methylthiophen-2-yl)pyrrole-3-carbonitrile

1-[4-(methylperoxymethyl)phenyl]-4-(5-methylthiophen-2-yl)pyrrole-3-carbonitrile (PubChem CID 88947711) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 1-[4-(methylperoxymethyl)phenyl]-4-(5-methylthiophen-2-yl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-[4-(methylperoxymethyl)phenyl]-4-(5-methylthiophen-2-yl)pyrrole-3-carbonitrile
PubChem CID88947711
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name1-[4-(methylperoxymethyl)phenyl]-4-(5-methylthiophen-2-yl)pyrrole-3-carbonitrile
SMILESCOOCc1ccc(-n2cc(C#N)c(-c3ccc(C)s3)c2)cc1
InChIInChI=1S/C18H16N2O2S/c1-13-3-8-18(23-13)17-11-20(10-15(17)9-19)16-6-4-14(5-7-16)12-22-21-2/h3-8,10-11H,12H2,1-2H3
InChIKeyJUXOZUJRAOTDPP-UHFFFAOYSA-N
XLogP4.46
TPSA47.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 1-[4-(methylperoxymethyl)phenyl]-4-(5-methylthiophen-2-yl)pyrrole-3-carbonitrile 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 1-[4-(methylperoxymethyl)phenyl]-4-(5-methylthiophen-2-yl)pyrrole-3-carbonitrile?
The IUPAC name of 1-[4-(methylperoxymethyl)phenyl]-4-(5-methylthiophen-2-yl)pyrrole-3-carbonitrile (CID 88947711) is 1-[4-(methylperoxymethyl)phenyl]-4-(5-methylthiophen-2-yl)pyrrole-3-carbonitrile.
What is the SMILES notation for 1-[4-(methylperoxymethyl)phenyl]-4-(5-methylthiophen-2-yl)pyrrole-3-carbonitrile?
The canonical SMILES for 1-[4-(methylperoxymethyl)phenyl]-4-(5-methylthiophen-2-yl)pyrrole-3-carbonitrile is COOCc1ccc(-n2cc(C#N)c(-c3ccc(C)s3)c2)cc1.
What is the InChIKey of 1-[4-(methylperoxymethyl)phenyl]-4-(5-methylthiophen-2-yl)pyrrole-3-carbonitrile?
The InChIKey is JUXOZUJRAOTDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-13-3-8-18(23-13)17-11-20(10-15(17)9-19)16-6-4-14(5-7-16)12-22-21-2/h3-8,10-11H,12H2,1-2H3.
What are the key properties of 1-[4-(methylperoxymethyl)phenyl]-4-(5-methylthiophen-2-yl)pyrrole-3-carbonitrile?
1-[4-(methylperoxymethyl)phenyl]-4-(5-methylthiophen-2-yl)pyrrole-3-carbonitrile has a molecular weight of 324.41 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylperoxymethyl)phenyl]-4-(5-methylthiophen-2-yl)pyrrole-3-carbonitrile is sourced from PubChem (CID 88947711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).