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

C13H9IN2O — CID 168502345

IUPAC4-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-iodobenzonitrile
SMILESC#CC1CC(=O)N(c2ccc(C#N)cc2I)C1
InChIInChI=1S/C13H9IN2O/c1-2-9-6-13(17)16(8-9)12-4-3-10(7-15)5-11(12)14/h1,3-5,9H,6,8H2
InChIKeyMEFAXJAWSGOREK-UHFFFAOYSA-N
MW336.13 g/mol
LogP2.15
Rot. Bonds1

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

4-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-iodobenzonitrile (PubChem CID 168502345) has the molecular formula C13H9IN2O and a molecular weight of 336.13 g/mol. Its IUPAC name is 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-iodobenzonitrile.

Molecular Properties

Compound Name4-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-iodobenzonitrile
PubChem CID168502345
Molecular FormulaC13H9IN2O
Molecular Weight336.13 g/mol
Exact Mass335.98
IUPAC Name4-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-iodobenzonitrile
SMILESC#CC1CC(=O)N(c2ccc(C#N)cc2I)C1
InChIInChI=1S/C13H9IN2O/c1-2-9-6-13(17)16(8-9)12-4-3-10(7-15)5-11(12)14/h1,3-5,9H,6,8H2
InChIKeyMEFAXJAWSGOREK-UHFFFAOYSA-N
XLogP2.15
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.13
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-iodobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(ethylamino)-3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile
CID 168500490
3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile
CID 168502803
5-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile
CID 168502365
1-(2-chloro-4-hydroxyphenyl)-4-ethynylpyrrolidin-2-one
CID 168502395
1-(2-chloro-4,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502070
1-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one
CID 168502351
1-(2,5-dibromophenyl)-4-ethynylpyrrolidin-2-one
CID 168502076
4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile
CID 168501074
2-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-fluorobenzonitrile
CID 168501908
1-(5-chloro-4-iodo-2-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168502029
4-ethynyl-1-(2-piperidin-1-ylphenyl)pyrrolidin-2-one
CID 168502435
3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzonitrile
CID 168663652

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-iodobenzonitrile?
The IUPAC name of 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-iodobenzonitrile (CID 168502345) is 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-iodobenzonitrile.
What is the SMILES notation for 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-iodobenzonitrile?
The canonical SMILES for 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-iodobenzonitrile is C#CC1CC(=O)N(c2ccc(C#N)cc2I)C1.
What is the InChIKey of 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-iodobenzonitrile?
The InChIKey is MEFAXJAWSGOREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9IN2O/c1-2-9-6-13(17)16(8-9)12-4-3-10(7-15)5-11(12)14/h1,3-5,9H,6,8H2.
What are the key properties of 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-iodobenzonitrile?
4-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-iodobenzonitrile has a molecular weight of 336.13 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-iodobenzonitrile is sourced from PubChem (CID 168502345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).