3-amino-1-[3-(2-phenylethynyl)phenyl]pyrrolidin-2-one;hydrochloride

C18H17ClN2O — CID 135387305

IUPAC3-amino-1-[3-(2-phenylethynyl)phenyl]pyrrolidin-2-one;hydrochloride
SMILESCl.NC1CCN(c2cccc(C#Cc3ccccc3)c2)C1=O
InChIInChI=1S/C18H16N2O.ClH/c19-17-11-12-20(18(17)21)16-8-4-7-15(13-16)10-9-14-5-2-1-3-6-14;/h1-8,13,17H,11-12,19H2;1H
InChIKeyOWOJIFWEDVQANJ-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.57
Rot. Bonds1

About 3-amino-1-[3-(2-phenylethynyl)phenyl]pyrrolidin-2-one;hydrochloride

3-amino-1-[3-(2-phenylethynyl)phenyl]pyrrolidin-2-one;hydrochloride (PubChem CID 135387305) has the molecular formula C18H17ClN2O and a molecular weight of 312.80 g/mol. Its IUPAC name is 3-amino-1-[3-(2-phenylethynyl)phenyl]pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name3-amino-1-[3-(2-phenylethynyl)phenyl]pyrrolidin-2-one;hydrochloride
PubChem CID135387305
Molecular FormulaC18H17ClN2O
Molecular Weight312.80 g/mol
Exact Mass312.10
IUPAC Name3-amino-1-[3-(2-phenylethynyl)phenyl]pyrrolidin-2-one;hydrochloride
SMILESCl.NC1CCN(c2cccc(C#Cc3ccccc3)c2)C1=O
InChIInChI=1S/C18H16N2O.ClH/c19-17-11-12-20(18(17)21)16-8-4-7-15(13-16)10-9-14-5-2-1-3-6-14;/h1-8,13,17H,11-12,19H2;1H
InChIKeyOWOJIFWEDVQANJ-UHFFFAOYSA-N
XLogP2.57
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-amino-1-[3-(2-phenylethynyl)phenyl]pyrrolidin-2-one;hydrochloride?
The IUPAC name of 3-amino-1-[3-(2-phenylethynyl)phenyl]pyrrolidin-2-one;hydrochloride (CID 135387305) is 3-amino-1-[3-(2-phenylethynyl)phenyl]pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 3-amino-1-[3-(2-phenylethynyl)phenyl]pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 3-amino-1-[3-(2-phenylethynyl)phenyl]pyrrolidin-2-one;hydrochloride is Cl.NC1CCN(c2cccc(C#Cc3ccccc3)c2)C1=O.
What is the InChIKey of 3-amino-1-[3-(2-phenylethynyl)phenyl]pyrrolidin-2-one;hydrochloride?
The InChIKey is OWOJIFWEDVQANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O.ClH/c19-17-11-12-20(18(17)21)16-8-4-7-15(13-16)10-9-14-5-2-1-3-6-14;/h1-8,13,17H,11-12,19H2;1H.
What are the key properties of 3-amino-1-[3-(2-phenylethynyl)phenyl]pyrrolidin-2-one;hydrochloride?
3-amino-1-[3-(2-phenylethynyl)phenyl]pyrrolidin-2-one;hydrochloride has a molecular weight of 312.80 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-(2-phenylethynyl)phenyl]pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 135387305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).