5-methyl-1-[4-(methylperoxymethyl)phenyl]-4-phenylpyrrole-3-carbonitrile

C20H18N2O2 — CID 88860333

IUPAC5-methyl-1-[4-(methylperoxymethyl)phenyl]-4-phenylpyrrole-3-carbonitrile
SMILESCOOCc1ccc(-n2cc(C#N)c(-c3ccccc3)c2C)cc1
InChIInChI=1S/C20H18N2O2/c1-15-20(17-6-4-3-5-7-17)18(12-21)13-22(15)19-10-8-16(9-11-19)14-24-23-2/h3-11,13H,14H2,1-2H3
InChIKeyJITSYIKFUJYJME-UHFFFAOYSA-N
MW318.38 g/mol
LogP4.40
Rot. Bonds5

About 5-methyl-1-[4-(methylperoxymethyl)phenyl]-4-phenylpyrrole-3-carbonitrile

5-methyl-1-[4-(methylperoxymethyl)phenyl]-4-phenylpyrrole-3-carbonitrile (PubChem CID 88860333) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 5-methyl-1-[4-(methylperoxymethyl)phenyl]-4-phenylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-methyl-1-[4-(methylperoxymethyl)phenyl]-4-phenylpyrrole-3-carbonitrile
PubChem CID88860333
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name5-methyl-1-[4-(methylperoxymethyl)phenyl]-4-phenylpyrrole-3-carbonitrile
SMILESCOOCc1ccc(-n2cc(C#N)c(-c3ccccc3)c2C)cc1
InChIInChI=1S/C20H18N2O2/c1-15-20(17-6-4-3-5-7-17)18(12-21)13-22(15)19-10-8-16(9-11-19)14-24-23-2/h3-11,13H,14H2,1-2H3
InChIKeyJITSYIKFUJYJME-UHFFFAOYSA-N
XLogP4.40
TPSA47.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[4-(methylperoxymethyl)phenyl]-4-phenylpyrrole-3-carbonitrile?
The IUPAC name of 5-methyl-1-[4-(methylperoxymethyl)phenyl]-4-phenylpyrrole-3-carbonitrile (CID 88860333) is 5-methyl-1-[4-(methylperoxymethyl)phenyl]-4-phenylpyrrole-3-carbonitrile.
What is the SMILES notation for 5-methyl-1-[4-(methylperoxymethyl)phenyl]-4-phenylpyrrole-3-carbonitrile?
The canonical SMILES for 5-methyl-1-[4-(methylperoxymethyl)phenyl]-4-phenylpyrrole-3-carbonitrile is COOCc1ccc(-n2cc(C#N)c(-c3ccccc3)c2C)cc1.
What is the InChIKey of 5-methyl-1-[4-(methylperoxymethyl)phenyl]-4-phenylpyrrole-3-carbonitrile?
The InChIKey is JITSYIKFUJYJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-15-20(17-6-4-3-5-7-17)18(12-21)13-22(15)19-10-8-16(9-11-19)14-24-23-2/h3-11,13H,14H2,1-2H3.
What are the key properties of 5-methyl-1-[4-(methylperoxymethyl)phenyl]-4-phenylpyrrole-3-carbonitrile?
5-methyl-1-[4-(methylperoxymethyl)phenyl]-4-phenylpyrrole-3-carbonitrile has a molecular weight of 318.38 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[4-(methylperoxymethyl)phenyl]-4-phenylpyrrole-3-carbonitrile is sourced from PubChem (CID 88860333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).