3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile

C13H10N2O — CID 168502803

IUPAC3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile
SMILESC#CC1CC(=O)N(c2cccc(C#N)c2)C1
InChIInChI=1S/C13H10N2O/c1-2-10-7-13(16)15(9-10)12-5-3-4-11(6-12)8-14/h1,3-6,10H,7,9H2
InChIKeyICYYHIUXEQGAJN-UHFFFAOYSA-N
MW210.24 g/mol
LogP1.54
Rot. Bonds1

About 3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile

3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile (PubChem CID 168502803) has the molecular formula C13H10N2O and a molecular weight of 210.24 g/mol. Its IUPAC name is 3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile
PubChem CID168502803
Molecular FormulaC13H10N2O
Molecular Weight210.24 g/mol
Exact Mass210.08
IUPAC Name3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile
SMILESC#CC1CC(=O)N(c2cccc(C#N)c2)C1
InChIInChI=1S/C13H10N2O/c1-2-10-7-13(16)15(9-10)12-5-3-4-11(6-12)8-14/h1,3-6,10H,7,9H2
InChIKeyICYYHIUXEQGAJN-UHFFFAOYSA-N
XLogP1.54
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(3-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 30121276
4-ethynyl-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 168500928
4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile
CID 168501074
4-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-iodobenzonitrile
CID 168502345
1-[3-(1,3-dioxolan-2-yl)phenyl]-4-ethynylpyrrolidin-2-one
CID 168502814
2-[3-(4-ethynyl-2-oxopyrrolidin-1-yl)phenyl]acetic acid
CID 168502817
[1-(3-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683120
1-(3-cyanophenyl)-N-(2,6-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 113191969
4-(aminomethyl)-1-(3-ethynylphenyl)pyrrolidin-2-one
CID 168659047
5-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile
CID 168502281
1-(3-amino-4-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501179
N-(4-bromophenyl)-1-(3-cyanophenyl)-5-oxopyrrolidine-3-carboxamide
CID 113191931

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile?
The IUPAC name of 3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile (CID 168502803) is 3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile is C#CC1CC(=O)N(c2cccc(C#N)c2)C1.
What is the InChIKey of 3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile?
The InChIKey is ICYYHIUXEQGAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O/c1-2-10-7-13(16)15(9-10)12-5-3-4-11(6-12)8-14/h1,3-6,10H,7,9H2.
What are the key properties of 3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile?
3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile has a molecular weight of 210.24 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 168502803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).