4,4-dimethyl-1-(2-phenylethynyl)pyrrolidin-2-one

C14H15NO — CID 176908618

IUPAC4,4-dimethyl-1-(2-phenylethynyl)pyrrolidin-2-one
SMILESCC1(C)CC(=O)N(C#Cc2ccccc2)C1
InChIInChI=1S/C14H15NO/c1-14(2)10-13(16)15(11-14)9-8-12-6-4-3-5-7-12/h3-7H,10-11H2,1-2H3
InChIKeyQMBHVPREIBKZGR-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.25
Rot. Bonds

About 4,4-dimethyl-1-(2-phenylethynyl)pyrrolidin-2-one

4,4-dimethyl-1-(2-phenylethynyl)pyrrolidin-2-one (PubChem CID 176908618) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is 4,4-dimethyl-1-(2-phenylethynyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4,4-dimethyl-1-(2-phenylethynyl)pyrrolidin-2-one
PubChem CID176908618
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name4,4-dimethyl-1-(2-phenylethynyl)pyrrolidin-2-one
SMILESCC1(C)CC(=O)N(C#Cc2ccccc2)C1
InChIInChI=1S/C14H15NO/c1-14(2)10-13(16)15(11-14)9-8-12-6-4-3-5-7-12/h3-7H,10-11H2,1-2H3
InChIKeyQMBHVPREIBKZGR-UHFFFAOYSA-N
XLogP2.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(2-phenylethynyl)pyrrolidin-2-one?
The IUPAC name of 4,4-dimethyl-1-(2-phenylethynyl)pyrrolidin-2-one (CID 176908618) is 4,4-dimethyl-1-(2-phenylethynyl)pyrrolidin-2-one.
What is the SMILES notation for 4,4-dimethyl-1-(2-phenylethynyl)pyrrolidin-2-one?
The canonical SMILES for 4,4-dimethyl-1-(2-phenylethynyl)pyrrolidin-2-one is CC1(C)CC(=O)N(C#Cc2ccccc2)C1.
What is the InChIKey of 4,4-dimethyl-1-(2-phenylethynyl)pyrrolidin-2-one?
The InChIKey is QMBHVPREIBKZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO/c1-14(2)10-13(16)15(11-14)9-8-12-6-4-3-5-7-12/h3-7H,10-11H2,1-2H3.
What are the key properties of 4,4-dimethyl-1-(2-phenylethynyl)pyrrolidin-2-one?
4,4-dimethyl-1-(2-phenylethynyl)pyrrolidin-2-one has a molecular weight of 213.28 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(2-phenylethynyl)pyrrolidin-2-one is sourced from PubChem (CID 176908618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).