1-benzyl-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one

C13H15NO2 — CID 3887391

IUPAC1-benzyl-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one
SMILESCC1=C(C)C(O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C13H15NO2/c1-9-10(2)13(16)14(12(9)15)8-11-6-4-3-5-7-11/h3-7,12,15H,8H2,1-2H3
InChIKeyCHWOYHFUFPPIJP-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.68
Rot. Bonds2

About 1-benzyl-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one

1-benzyl-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one (PubChem CID 3887391) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-benzyl-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-benzyl-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one
PubChem CID3887391
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name1-benzyl-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one
SMILESCC1=C(C)C(O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C13H15NO2/c1-9-10(2)13(16)14(12(9)15)8-11-6-4-3-5-7-11/h3-7,12,15H,8H2,1-2H3
InChIKeyCHWOYHFUFPPIJP-UHFFFAOYSA-N
XLogP1.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one?
The IUPAC name of 1-benzyl-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one (CID 3887391) is 1-benzyl-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one.
What is the SMILES notation for 1-benzyl-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one?
The canonical SMILES for 1-benzyl-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one is CC1=C(C)C(O)N(Cc2ccccc2)C1=O.
What is the InChIKey of 1-benzyl-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one?
The InChIKey is CHWOYHFUFPPIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-9-10(2)13(16)14(12(9)15)8-11-6-4-3-5-7-11/h3-7,12,15H,8H2,1-2H3.
What are the key properties of 1-benzyl-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one?
1-benzyl-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one has a molecular weight of 217.27 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one is sourced from PubChem (CID 3887391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).