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

C11H9NO4 — CID 149391742

IUPAC1-[4-(dihydroxymethyl)phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc(C(O)O)cc1
InChIInChI=1S/C11H9NO4/c13-9-5-6-10(14)12(9)8-3-1-7(2-4-8)11(15)16/h1-6,11,15-16H
InChIKeyYNQYEKHOGYQZFH-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.10
Rot. Bonds2

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

1-[4-(dihydroxymethyl)phenyl]pyrrole-2,5-dione (PubChem CID 149391742) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is 1-[4-(dihydroxymethyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-(dihydroxymethyl)phenyl]pyrrole-2,5-dione
PubChem CID149391742
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name1-[4-(dihydroxymethyl)phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc(C(O)O)cc1
InChIInChI=1S/C11H9NO4/c13-9-5-6-10(14)12(9)8-3-1-7(2-4-8)11(15)16/h1-6,11,15-16H
InChIKeyYNQYEKHOGYQZFH-UHFFFAOYSA-N
XLogP0.10
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dihydroxymethyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-(dihydroxymethyl)phenyl]pyrrole-2,5-dione (CID 149391742) is 1-[4-(dihydroxymethyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-(dihydroxymethyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-(dihydroxymethyl)phenyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1c1ccc(C(O)O)cc1.
What is the InChIKey of 1-[4-(dihydroxymethyl)phenyl]pyrrole-2,5-dione?
The InChIKey is YNQYEKHOGYQZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c13-9-5-6-10(14)12(9)8-3-1-7(2-4-8)11(15)16/h1-6,11,15-16H.
What are the key properties of 1-[4-(dihydroxymethyl)phenyl]pyrrole-2,5-dione?
1-[4-(dihydroxymethyl)phenyl]pyrrole-2,5-dione has a molecular weight of 219.20 g/mol, XLogP of 0.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dihydroxymethyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 149391742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).