1-benzyl-5-hydroxy-5-methyl-3,4-dihydropyrrol-3-ylium-2-one

C12H14NO2+ — CID 135014096

IUPAC1-benzyl-5-hydroxy-5-methyl-3,4-dihydropyrrol-3-ylium-2-one
SMILESCC1(O)C[CH+]C(=O)N1Cc1ccccc1
InChIInChI=1S/C12H14NO2/c1-12(15)8-7-11(14)13(12)9-10-5-3-2-4-6-10/h2-7,15H,8-9H2,1H3/q+1
InChIKeyDVXHNKUWCZPUGK-UHFFFAOYSA-N
MW204.25 g/mol
LogP1.33
Rot. Bonds2

About 1-benzyl-5-hydroxy-5-methyl-3,4-dihydropyrrol-3-ylium-2-one

1-benzyl-5-hydroxy-5-methyl-3,4-dihydropyrrol-3-ylium-2-one (PubChem CID 135014096) has the molecular formula C12H14NO2+ and a molecular weight of 204.25 g/mol. Its IUPAC name is 1-benzyl-5-hydroxy-5-methyl-3,4-dihydropyrrol-3-ylium-2-one.

Molecular Properties

Compound Name1-benzyl-5-hydroxy-5-methyl-3,4-dihydropyrrol-3-ylium-2-one
PubChem CID135014096
Molecular FormulaC12H14NO2+
Molecular Weight204.25 g/mol
Exact Mass204.10
IUPAC Name1-benzyl-5-hydroxy-5-methyl-3,4-dihydropyrrol-3-ylium-2-one
SMILESCC1(O)C[CH+]C(=O)N1Cc1ccccc1
InChIInChI=1S/C12H14NO2/c1-12(15)8-7-11(14)13(12)9-10-5-3-2-4-6-10/h2-7,15H,8-9H2,1H3/q+1
InChIKeyDVXHNKUWCZPUGK-UHFFFAOYSA-N
XLogP1.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(Phenylmethyl)-2,5-pyrrolidinedione
CID 95241
1-Benzyl-3-pyrrolidone
CID 79176
Methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 98909
1-((4-Methylphenyl)methyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2742110
5-Oxo-1-(1-phenylethyl)-3-pyrrolidinecarboxylic acid
CID 616196
5-Acetyl-1-benzylpyrrolidin-2-one
CID 19834189
1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid
CID 99024
5-Hydroxy-1-methyl-5-phenylpyrrolidin-2-one
CID 211451
1-(4-Fluorobenzyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2780702
2-Pyrrolidinone, 5-methoxy-1-(phenylmethyl)-, (+-)-
CID 3077957
1-Benzylpyrrolidine-2,3-dione
CID 11171472
N-benzyl-N-methyl-2-(2-oxo-1-pyrrolidinyl)acetamide
CID 766514

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-hydroxy-5-methyl-3,4-dihydropyrrol-3-ylium-2-one?
The IUPAC name of 1-benzyl-5-hydroxy-5-methyl-3,4-dihydropyrrol-3-ylium-2-one (CID 135014096) is 1-benzyl-5-hydroxy-5-methyl-3,4-dihydropyrrol-3-ylium-2-one.
What is the SMILES notation for 1-benzyl-5-hydroxy-5-methyl-3,4-dihydropyrrol-3-ylium-2-one?
The canonical SMILES for 1-benzyl-5-hydroxy-5-methyl-3,4-dihydropyrrol-3-ylium-2-one is CC1(O)C[CH+]C(=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-hydroxy-5-methyl-3,4-dihydropyrrol-3-ylium-2-one?
The InChIKey is DVXHNKUWCZPUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14NO2/c1-12(15)8-7-11(14)13(12)9-10-5-3-2-4-6-10/h2-7,15H,8-9H2,1H3/q+1.
What are the key properties of 1-benzyl-5-hydroxy-5-methyl-3,4-dihydropyrrol-3-ylium-2-one?
1-benzyl-5-hydroxy-5-methyl-3,4-dihydropyrrol-3-ylium-2-one has a molecular weight of 204.25 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-hydroxy-5-methyl-3,4-dihydropyrrol-3-ylium-2-one is sourced from PubChem (CID 135014096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).