4-(2,5-dioxopyrrol-1-yl)benzoic acid;pyrrole-2,5-dione

C15H10N2O6 — CID 70630960

IUPAC4-(2,5-dioxopyrrol-1-yl)benzoic acid;pyrrole-2,5-dione
SMILESO=C(O)c1ccc(N2C(=O)C=CC2=O)cc1.O=C1C=CC(=O)N1
InChIInChI=1S/C11H7NO4.C4H3NO2/c13-9-5-6-10(14)12(9)8-3-1-7(2-4-8)11(15)16;6-3-1-2-4(7)5-3/h1-6H,(H,15,16);1-2H,(H,5,6,7)
InChIKeyZOSGMSZRPYXCRT-UHFFFAOYSA-N
MW314.25 g/mol
LogP0.01
Rot. Bonds2

About 4-(2,5-dioxopyrrol-1-yl)benzoic acid;pyrrole-2,5-dione

4-(2,5-dioxopyrrol-1-yl)benzoic acid;pyrrole-2,5-dione (PubChem CID 70630960) has the molecular formula C15H10N2O6 and a molecular weight of 314.25 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrol-1-yl)benzoic acid;pyrrole-2,5-dione.

Molecular Properties

Compound Name4-(2,5-dioxopyrrol-1-yl)benzoic acid;pyrrole-2,5-dione
PubChem CID70630960
Molecular FormulaC15H10N2O6
Molecular Weight314.25 g/mol
Exact Mass314.05
IUPAC Name4-(2,5-dioxopyrrol-1-yl)benzoic acid;pyrrole-2,5-dione
SMILESO=C(O)c1ccc(N2C(=O)C=CC2=O)cc1.O=C1C=CC(=O)N1
InChIInChI=1S/C11H7NO4.C4H3NO2/c13-9-5-6-10(14)12(9)8-3-1-7(2-4-8)11(15)16;6-3-1-2-4(7)5-3/h1-6H,(H,15,16);1-2H,(H,5,6,7)
InChIKeyZOSGMSZRPYXCRT-UHFFFAOYSA-N
XLogP0.01
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-carboxyphenyl)benzoic acid;pyrrole-2,5-dione
CID 175586652
1-[4-(2-hydroxyacetyl)phenyl]pyrrole-2,5-dione
CID 86218281
[4-(2,5-dioxopyrrol-1-yl)phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate
CID 102372975
1-[4-[4-(2,5-dioxopyrrol-1-yl)benzoyl]phenyl]pyrrole-2,5-dione;1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanylphenyl]pyrrole-2,5-dione
CID 159560658
dimethyltin(2+);bis(4-(2,5-dioxopyrrol-1-yl)benzoate)
CID 25242597
4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 64837233
1-[4-[2-(dimethylamino)acetyl]phenyl]pyrrole-2,5-dione
CID 170895995
1-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]pyrrole-2,5-dione
CID 4124115
terephthalic acid
CID 160582437
methane;1-phenylpyrrole-2,5-dione
CID 174935875
4-(2,5-dioxopyrrol-1-yl)-N-(phenylcarbamoyl)benzamide
CID 122370145
[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate
CID 138624190

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrol-1-yl)benzoic acid;pyrrole-2,5-dione?
The IUPAC name of 4-(2,5-dioxopyrrol-1-yl)benzoic acid;pyrrole-2,5-dione (CID 70630960) is 4-(2,5-dioxopyrrol-1-yl)benzoic acid;pyrrole-2,5-dione.
What is the SMILES notation for 4-(2,5-dioxopyrrol-1-yl)benzoic acid;pyrrole-2,5-dione?
The canonical SMILES for 4-(2,5-dioxopyrrol-1-yl)benzoic acid;pyrrole-2,5-dione is O=C(O)c1ccc(N2C(=O)C=CC2=O)cc1.O=C1C=CC(=O)N1.
What is the InChIKey of 4-(2,5-dioxopyrrol-1-yl)benzoic acid;pyrrole-2,5-dione?
The InChIKey is ZOSGMSZRPYXCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO4.C4H3NO2/c13-9-5-6-10(14)12(9)8-3-1-7(2-4-8)11(15)16;6-3-1-2-4(7)5-3/h1-6H,(H,15,16);1-2H,(H,5,6,7).
What are the key properties of 4-(2,5-dioxopyrrol-1-yl)benzoic acid;pyrrole-2,5-dione?
4-(2,5-dioxopyrrol-1-yl)benzoic acid;pyrrole-2,5-dione has a molecular weight of 314.25 g/mol, XLogP of 0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrol-1-yl)benzoic acid;pyrrole-2,5-dione is sourced from PubChem (CID 70630960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).