1-benzyl-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrrolidin-2-one

C13H16N2O2 — CID 10376638

IUPAC1-benzyl-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrrolidin-2-one
SMILESC/C(=N\O)C1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C13H16N2O2/c1-10(14-17)12-7-13(16)15(9-12)8-11-5-3-2-4-6-11/h2-6,12,17H,7-9H2,1H3/b14-10+
InChIKeyMMTQJCLBXVITMZ-GXDHUFHOSA-N
MW232.28 g/mol
LogP1.89
Rot. Bonds3

About 1-benzyl-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrrolidin-2-one

1-benzyl-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrrolidin-2-one (PubChem CID 10376638) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-benzyl-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrrolidin-2-one
PubChem CID10376638
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-benzyl-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrrolidin-2-one
SMILESC/C(=N\O)C1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C13H16N2O2/c1-10(14-17)12-7-13(16)15(9-12)8-11-5-3-2-4-6-11/h2-6,12,17H,7-9H2,1H3/b14-10+
InChIKeyMMTQJCLBXVITMZ-GXDHUFHOSA-N
XLogP1.89
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrrolidin-2-one?
The IUPAC name of 1-benzyl-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrrolidin-2-one (CID 10376638) is 1-benzyl-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrrolidin-2-one?
The canonical SMILES for 1-benzyl-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrrolidin-2-one is C/C(=N\O)C1CC(=O)N(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrrolidin-2-one?
The InChIKey is MMTQJCLBXVITMZ-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-10(14-17)12-7-13(16)15(9-12)8-11-5-3-2-4-6-11/h2-6,12,17H,7-9H2,1H3/b14-10+.
What are the key properties of 1-benzyl-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrrolidin-2-one?
1-benzyl-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrrolidin-2-one has a molecular weight of 232.28 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrrolidin-2-one is sourced from PubChem (CID 10376638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).