5-(4-methoxyphenyl)-1-methyl-3-methylidenepyrrolidin-2-one

C13H15NO2 — CID 44585324

IUPAC5-(4-methoxyphenyl)-1-methyl-3-methylidenepyrrolidin-2-one
SMILESC=C1CC(c2ccc(OC)cc2)N(C)C1=O
InChIInChI=1S/C13H15NO2/c1-9-8-12(14(2)13(9)15)10-4-6-11(16-3)7-5-10/h4-7,12H,1,8H2,2-3H3
InChIKeyVPABOJRORKZEPO-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.15
Rot. Bonds2

About 5-(4-methoxyphenyl)-1-methyl-3-methylidenepyrrolidin-2-one

5-(4-methoxyphenyl)-1-methyl-3-methylidenepyrrolidin-2-one (PubChem CID 44585324) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-1-methyl-3-methylidenepyrrolidin-2-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-1-methyl-3-methylidenepyrrolidin-2-one
PubChem CID44585324
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name5-(4-methoxyphenyl)-1-methyl-3-methylidenepyrrolidin-2-one
SMILESC=C1CC(c2ccc(OC)cc2)N(C)C1=O
InChIInChI=1S/C13H15NO2/c1-9-8-12(14(2)13(9)15)10-4-6-11(16-3)7-5-10/h4-7,12H,1,8H2,2-3H3
InChIKeyVPABOJRORKZEPO-UHFFFAOYSA-N
XLogP2.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-1-methyl-3-methylidenepyrrolidin-2-one?
The IUPAC name of 5-(4-methoxyphenyl)-1-methyl-3-methylidenepyrrolidin-2-one (CID 44585324) is 5-(4-methoxyphenyl)-1-methyl-3-methylidenepyrrolidin-2-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-1-methyl-3-methylidenepyrrolidin-2-one?
The canonical SMILES for 5-(4-methoxyphenyl)-1-methyl-3-methylidenepyrrolidin-2-one is C=C1CC(c2ccc(OC)cc2)N(C)C1=O.
What is the InChIKey of 5-(4-methoxyphenyl)-1-methyl-3-methylidenepyrrolidin-2-one?
The InChIKey is VPABOJRORKZEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-9-8-12(14(2)13(9)15)10-4-6-11(16-3)7-5-10/h4-7,12H,1,8H2,2-3H3.
What are the key properties of 5-(4-methoxyphenyl)-1-methyl-3-methylidenepyrrolidin-2-one?
5-(4-methoxyphenyl)-1-methyl-3-methylidenepyrrolidin-2-one has a molecular weight of 217.27 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-1-methyl-3-methylidenepyrrolidin-2-one is sourced from PubChem (CID 44585324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).