5-pyrrol-1-ylisoindole-1,3-dione

C12H8N2O2 — CID 43394964

IUPAC5-pyrrol-1-ylisoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(-n3cccc3)ccc21
InChIInChI=1S/C12H8N2O2/c15-11-9-4-3-8(14-5-1-2-6-14)7-10(9)12(16)13-11/h1-7H,(H,13,15,16)
InChIKeyTTZCISSRCOBWSX-UHFFFAOYSA-N
MW212.21 g/mol
LogP1.36
Rot. Bonds1

About 5-pyrrol-1-ylisoindole-1,3-dione

5-pyrrol-1-ylisoindole-1,3-dione (PubChem CID 43394964) has the molecular formula C12H8N2O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is 5-pyrrol-1-ylisoindole-1,3-dione.

Molecular Properties

Compound Name5-pyrrol-1-ylisoindole-1,3-dione
PubChem CID43394964
Molecular FormulaC12H8N2O2
Molecular Weight212.21 g/mol
Exact Mass212.06
IUPAC Name5-pyrrol-1-ylisoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(-n3cccc3)ccc21
InChIInChI=1S/C12H8N2O2/c15-11-9-4-3-8(14-5-1-2-6-14)7-10(9)12(16)13-11/h1-7H,(H,13,15,16)
InChIKeyTTZCISSRCOBWSX-UHFFFAOYSA-N
XLogP1.36
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-pyrrol-1-ylisoindole-1,3-dione?
The IUPAC name of 5-pyrrol-1-ylisoindole-1,3-dione (CID 43394964) is 5-pyrrol-1-ylisoindole-1,3-dione.
What is the SMILES notation for 5-pyrrol-1-ylisoindole-1,3-dione?
The canonical SMILES for 5-pyrrol-1-ylisoindole-1,3-dione is O=C1NC(=O)c2cc(-n3cccc3)ccc21.
What is the InChIKey of 5-pyrrol-1-ylisoindole-1,3-dione?
The InChIKey is TTZCISSRCOBWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2/c15-11-9-4-3-8(14-5-1-2-6-14)7-10(9)12(16)13-11/h1-7H,(H,13,15,16).
What are the key properties of 5-pyrrol-1-ylisoindole-1,3-dione?
5-pyrrol-1-ylisoindole-1,3-dione has a molecular weight of 212.21 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyrrol-1-ylisoindole-1,3-dione is sourced from PubChem (CID 43394964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).