1-(3-acetylphenyl)pyrrole-2,5-dione

C12H9NO3 — CID 846249

IUPAC1-(3-acetylphenyl)pyrrole-2,5-dione
SMILESCC(=O)c1cccc(N2C(=O)C=CC2=O)c1
InChIInChI=1S/C12H9NO3/c1-8(14)9-3-2-4-10(7-9)13-11(15)5-6-12(13)16/h2-7H,1H3
InChIKeyVXQUIPHDYFBTQJ-UHFFFAOYSA-N
MW215.21 g/mol
LogP1.32
Rot. Bonds2

About 1-(3-acetylphenyl)pyrrole-2,5-dione

1-(3-acetylphenyl)pyrrole-2,5-dione (PubChem CID 846249) has the molecular formula C12H9NO3 and a molecular weight of 215.21 g/mol. Its IUPAC name is 1-(3-acetylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-acetylphenyl)pyrrole-2,5-dione
PubChem CID846249
Molecular FormulaC12H9NO3
Molecular Weight215.21 g/mol
Exact Mass215.06
IUPAC Name1-(3-acetylphenyl)pyrrole-2,5-dione
SMILESCC(=O)c1cccc(N2C(=O)C=CC2=O)c1
InChIInChI=1S/C12H9NO3/c1-8(14)9-3-2-4-10(7-9)13-11(15)5-6-12(13)16/h2-7H,1H3
InChIKeyVXQUIPHDYFBTQJ-UHFFFAOYSA-N
XLogP1.32
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 51.32
H-Bond Donors ≤ 50
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 1-(3-acetylphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3-acetylphenyl)pyrrole-2,5-dione (CID 846249) is 1-(3-acetylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-acetylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-acetylphenyl)pyrrole-2,5-dione is CC(=O)c1cccc(N2C(=O)C=CC2=O)c1.
What is the InChIKey of 1-(3-acetylphenyl)pyrrole-2,5-dione?
The InChIKey is VXQUIPHDYFBTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3/c1-8(14)9-3-2-4-10(7-9)13-11(15)5-6-12(13)16/h2-7H,1H3.
What are the key properties of 1-(3-acetylphenyl)pyrrole-2,5-dione?
1-(3-acetylphenyl)pyrrole-2,5-dione has a molecular weight of 215.21 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 846249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).