1-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methyl]pyrrole-2,5-dione

C13H18N2O3 — CID 23387250

IUPAC1-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methyl]pyrrole-2,5-dione
SMILESCC1(C)C=C(CN2C(=O)C=CC2=O)C(C)(C)N1O
InChIInChI=1S/C13H18N2O3/c1-12(2)7-9(13(3,4)15(12)18)8-14-10(16)5-6-11(14)17/h5-7,18H,8H2,1-4H3
InChIKeyJVPSGDVEMXTQOJ-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.10
Rot. Bonds2

About 1-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methyl]pyrrole-2,5-dione

1-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methyl]pyrrole-2,5-dione (PubChem CID 23387250) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methyl]pyrrole-2,5-dione
PubChem CID23387250
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name1-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methyl]pyrrole-2,5-dione
SMILESCC1(C)C=C(CN2C(=O)C=CC2=O)C(C)(C)N1O
InChIInChI=1S/C13H18N2O3/c1-12(2)7-9(13(3,4)15(12)18)8-14-10(16)5-6-11(14)17/h5-7,18H,8H2,1-4H3
InChIKeyJVPSGDVEMXTQOJ-UHFFFAOYSA-N
XLogP1.10
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methyl]pyrrole-2,5-dione?
The IUPAC name of 1-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methyl]pyrrole-2,5-dione (CID 23387250) is 1-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methyl]pyrrole-2,5-dione is CC1(C)C=C(CN2C(=O)C=CC2=O)C(C)(C)N1O.
What is the InChIKey of 1-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methyl]pyrrole-2,5-dione?
The InChIKey is JVPSGDVEMXTQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-12(2)7-9(13(3,4)15(12)18)8-14-10(16)5-6-11(14)17/h5-7,18H,8H2,1-4H3.
What are the key properties of 1-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methyl]pyrrole-2,5-dione?
1-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methyl]pyrrole-2,5-dione has a molecular weight of 250.30 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methyl]pyrrole-2,5-dione is sourced from PubChem (CID 23387250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).