1-(6-hydroxypyren-1-yl)pyrrole-2,5-dione

C20H11NO3 — CID 146579654

IUPAC1-(6-hydroxypyren-1-yl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc2ccc3c(O)ccc4ccc1c2c43
InChIInChI=1S/C20H11NO3/c22-16-8-4-12-1-5-13-15(21-17(23)9-10-18(21)24)7-3-11-2-6-14(16)20(12)19(11)13/h1-10,22H
InChIKeyRFQYCWAWKFNREG-UHFFFAOYSA-N
MW313.31 g/mol
LogP3.72
Rot. Bonds1

About 1-(6-hydroxypyren-1-yl)pyrrole-2,5-dione

1-(6-hydroxypyren-1-yl)pyrrole-2,5-dione (PubChem CID 146579654) has the molecular formula C20H11NO3 and a molecular weight of 313.31 g/mol. Its IUPAC name is 1-(6-hydroxypyren-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(6-hydroxypyren-1-yl)pyrrole-2,5-dione
PubChem CID146579654
Molecular FormulaC20H11NO3
Molecular Weight313.31 g/mol
Exact Mass313.07
IUPAC Name1-(6-hydroxypyren-1-yl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc2ccc3c(O)ccc4ccc1c2c43
InChIInChI=1S/C20H11NO3/c22-16-8-4-12-1-5-13-15(21-17(23)9-10-18(21)24)7-3-11-2-6-14(16)20(12)19(11)13/h1-10,22H
InChIKeyRFQYCWAWKFNREG-UHFFFAOYSA-N
XLogP3.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-hydroxypyren-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(6-hydroxypyren-1-yl)pyrrole-2,5-dione (CID 146579654) is 1-(6-hydroxypyren-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(6-hydroxypyren-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(6-hydroxypyren-1-yl)pyrrole-2,5-dione is O=C1C=CC(=O)N1c1ccc2ccc3c(O)ccc4ccc1c2c43.
What is the InChIKey of 1-(6-hydroxypyren-1-yl)pyrrole-2,5-dione?
The InChIKey is RFQYCWAWKFNREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11NO3/c22-16-8-4-12-1-5-13-15(21-17(23)9-10-18(21)24)7-3-11-2-6-14(16)20(12)19(11)13/h1-10,22H.
What are the key properties of 1-(6-hydroxypyren-1-yl)pyrrole-2,5-dione?
1-(6-hydroxypyren-1-yl)pyrrole-2,5-dione has a molecular weight of 313.31 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hydroxypyren-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 146579654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).