1-[4-(2-hydroxyacetyl)phenyl]pyrrole-2,5-dione

C12H9NO4 — CID 86218281

IUPAC1-[4-(2-hydroxyacetyl)phenyl]pyrrole-2,5-dione
SMILESO=C(CO)c1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C12H9NO4/c14-7-10(15)8-1-3-9(4-2-8)13-11(16)5-6-12(13)17/h1-6,14H,7H2
InChIKeyBLCCHDDVYHIBBV-UHFFFAOYSA-N
MW231.21 g/mol
LogP0.29
Rot. Bonds3

About 1-[4-(2-hydroxyacetyl)phenyl]pyrrole-2,5-dione

1-[4-(2-hydroxyacetyl)phenyl]pyrrole-2,5-dione (PubChem CID 86218281) has the molecular formula C12H9NO4 and a molecular weight of 231.21 g/mol. Its IUPAC name is 1-[4-(2-hydroxyacetyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-(2-hydroxyacetyl)phenyl]pyrrole-2,5-dione
PubChem CID86218281
Molecular FormulaC12H9NO4
Molecular Weight231.21 g/mol
Exact Mass231.05
IUPAC Name1-[4-(2-hydroxyacetyl)phenyl]pyrrole-2,5-dione
SMILESO=C(CO)c1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C12H9NO4/c14-7-10(15)8-1-3-9(4-2-8)13-11(16)5-6-12(13)17/h1-6,14H,7H2
InChIKeyBLCCHDDVYHIBBV-UHFFFAOYSA-N
XLogP0.29
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(dimethylamino)acetyl]phenyl]pyrrole-2,5-dione
CID 170895995
N-(2-bromoethyl)-4-(2,5-dioxopyrrol-1-yl)benzamide
CID 118474719
dimethyltin(2+);bis(4-(2,5-dioxopyrrol-1-yl)benzoate)
CID 25242597
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
[4-(2,5-dioxopyrrol-1-yl)phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate
CID 102372975
1-[4-(2-fluoroacetyl)phenyl]-2-hydroxyethanone
CID 58149469
4-(2,5-dioxopyrrol-1-yl)benzoic acid;pyrrole-2,5-dione
CID 70630960
1-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]pyrrole-2,5-dione
CID 4124115
1-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]pyrrole-2,5-dione
CID 6015796
[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate
CID 138624190
1-(4-aminophenyl)-2-hydroxyethanone
CID 19755805
1-(4-silylphenyl)pyrrole-2,5-dione
CID 151993924

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyacetyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-(2-hydroxyacetyl)phenyl]pyrrole-2,5-dione (CID 86218281) is 1-[4-(2-hydroxyacetyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-(2-hydroxyacetyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-(2-hydroxyacetyl)phenyl]pyrrole-2,5-dione is O=C(CO)c1ccc(N2C(=O)C=CC2=O)cc1.
What is the InChIKey of 1-[4-(2-hydroxyacetyl)phenyl]pyrrole-2,5-dione?
The InChIKey is BLCCHDDVYHIBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4/c14-7-10(15)8-1-3-9(4-2-8)13-11(16)5-6-12(13)17/h1-6,14H,7H2.
What are the key properties of 1-[4-(2-hydroxyacetyl)phenyl]pyrrole-2,5-dione?
1-[4-(2-hydroxyacetyl)phenyl]pyrrole-2,5-dione has a molecular weight of 231.21 g/mol, XLogP of 0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyacetyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 86218281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).