3-[2-[3-(C-ethenyl-N-methylcarbonimidoyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one

C17H18N2O2 — CID 123420096

IUPAC3-[2-[3-(C-ethenyl-N-methylcarbonimidoyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESC=C/C(=N\C)c1cccc(C#CC2(O)CCN(C)C2=O)c1
InChIInChI=1S/C17H18N2O2/c1-4-15(18-2)14-7-5-6-13(12-14)8-9-17(21)10-11-19(3)16(17)20/h4-7,12,21H,1,10-11H2,2-3H3/b18-15+
InChIKeyZMFWWICGHGFFMP-OBGWFSINSA-N
MW282.34 g/mol
LogP1.24
Rot. Bonds2

About 3-[2-[3-(C-ethenyl-N-methylcarbonimidoyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one

3-[2-[3-(C-ethenyl-N-methylcarbonimidoyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 123420096) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[2-[3-(C-ethenyl-N-methylcarbonimidoyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[2-[3-(C-ethenyl-N-methylcarbonimidoyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID123420096
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name3-[2-[3-(C-ethenyl-N-methylcarbonimidoyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESC=C/C(=N\C)c1cccc(C#CC2(O)CCN(C)C2=O)c1
InChIInChI=1S/C17H18N2O2/c1-4-15(18-2)14-7-5-6-13(12-14)8-9-17(21)10-11-19(3)16(17)20/h4-7,12,21H,1,10-11H2,2-3H3/b18-15+
InChIKeyZMFWWICGHGFFMP-OBGWFSINSA-N
XLogP1.24
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(C-ethenyl-N-methylcarbonimidoyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[2-[3-(C-ethenyl-N-methylcarbonimidoyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 123420096) is 3-[2-[3-(C-ethenyl-N-methylcarbonimidoyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[2-[3-(C-ethenyl-N-methylcarbonimidoyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[2-[3-(C-ethenyl-N-methylcarbonimidoyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is C=C/C(=N\C)c1cccc(C#CC2(O)CCN(C)C2=O)c1.
What is the InChIKey of 3-[2-[3-(C-ethenyl-N-methylcarbonimidoyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is ZMFWWICGHGFFMP-OBGWFSINSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-4-15(18-2)14-7-5-6-13(12-14)8-9-17(21)10-11-19(3)16(17)20/h4-7,12,21H,1,10-11H2,2-3H3/b18-15+.
What are the key properties of 3-[2-[3-(C-ethenyl-N-methylcarbonimidoyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
3-[2-[3-(C-ethenyl-N-methylcarbonimidoyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 282.34 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(C-ethenyl-N-methylcarbonimidoyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 123420096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).