ethane;4-(5-oxopyrrolidin-2-yl)benzonitrile

C13H16N2O — CID 143222280

IUPACethane;4-(5-oxopyrrolidin-2-yl)benzonitrile
SMILESCC.N#Cc1ccc(C2CCC(=O)N2)cc1
InChIInChI=1S/C11H10N2O.C2H6/c12-7-8-1-3-9(4-2-8)10-5-6-11(14)13-10;1-2/h1-4,10H,5-6H2,(H,13,14);1-2H3
InChIKeyCMCGBFOKYMFNFV-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.54
Rot. Bonds1

About ethane;4-(5-oxopyrrolidin-2-yl)benzonitrile

ethane;4-(5-oxopyrrolidin-2-yl)benzonitrile (PubChem CID 143222280) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is ethane;4-(5-oxopyrrolidin-2-yl)benzonitrile.

Molecular Properties

Compound Nameethane;4-(5-oxopyrrolidin-2-yl)benzonitrile
PubChem CID143222280
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Nameethane;4-(5-oxopyrrolidin-2-yl)benzonitrile
SMILESCC.N#Cc1ccc(C2CCC(=O)N2)cc1
InChIInChI=1S/C11H10N2O.C2H6/c12-7-8-1-3-9(4-2-8)10-5-6-11(14)13-10;1-2/h1-4,10H,5-6H2,(H,13,14);1-2H3
InChIKeyCMCGBFOKYMFNFV-UHFFFAOYSA-N
XLogP2.54
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze ethane;4-(5-oxopyrrolidin-2-yl)benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;4-(5-oxopyrrolidin-2-yl)benzonitrile?
The IUPAC name of ethane;4-(5-oxopyrrolidin-2-yl)benzonitrile (CID 143222280) is ethane;4-(5-oxopyrrolidin-2-yl)benzonitrile.
What is the SMILES notation for ethane;4-(5-oxopyrrolidin-2-yl)benzonitrile?
The canonical SMILES for ethane;4-(5-oxopyrrolidin-2-yl)benzonitrile is CC.N#Cc1ccc(C2CCC(=O)N2)cc1.
What is the InChIKey of ethane;4-(5-oxopyrrolidin-2-yl)benzonitrile?
The InChIKey is CMCGBFOKYMFNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O.C2H6/c12-7-8-1-3-9(4-2-8)10-5-6-11(14)13-10;1-2/h1-4,10H,5-6H2,(H,13,14);1-2H3.
What are the key properties of ethane;4-(5-oxopyrrolidin-2-yl)benzonitrile?
ethane;4-(5-oxopyrrolidin-2-yl)benzonitrile has a molecular weight of 216.28 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(5-oxopyrrolidin-2-yl)benzonitrile is sourced from PubChem (CID 143222280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).