2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]isoindole-1,3-dione

C20H16N2O2 — CID 168518349

IUPAC2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]isoindole-1,3-dione
SMILESCc1ccc(C)n1-c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H16N2O2/c1-13-7-8-14(2)21(13)15-9-11-16(12-10-15)22-19(23)17-5-3-4-6-18(17)20(22)24/h3-12H,1-2H3
InChIKeyZQJJUTRDUQUQAK-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.89
Rot. Bonds2

About 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]isoindole-1,3-dione

2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]isoindole-1,3-dione (PubChem CID 168518349) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]isoindole-1,3-dione
PubChem CID168518349
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Name2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]isoindole-1,3-dione
SMILESCc1ccc(C)n1-c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H16N2O2/c1-13-7-8-14(2)21(13)15-9-11-16(12-10-15)22-19(23)17-5-3-4-6-18(17)20(22)24/h3-12H,1-2H3
InChIKeyZQJJUTRDUQUQAK-UHFFFAOYSA-N
XLogP3.89
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]isoindole-1,3-dione (CID 168518349) is 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]isoindole-1,3-dione is Cc1ccc(C)n1-c1ccc(N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]isoindole-1,3-dione?
The InChIKey is ZQJJUTRDUQUQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2/c1-13-7-8-14(2)21(13)15-9-11-16(12-10-15)22-19(23)17-5-3-4-6-18(17)20(22)24/h3-12H,1-2H3.
What are the key properties of 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]isoindole-1,3-dione?
2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]isoindole-1,3-dione has a molecular weight of 316.36 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168518349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).