2-(cyclopenten-1-yl)-2-(3-oxocyclopenten-1-yl)propanedinitrile

C13H12N2O — CID 611275

IUPAC2-(cyclopenten-1-yl)-2-(3-oxocyclopenten-1-yl)propanedinitrile
SMILESN#CC(C#N)(C1=CCCC1)C1=CC(=O)CC1
InChIInChI=1S/C13H12N2O/c14-8-13(9-15,10-3-1-2-4-10)11-5-6-12(16)7-11/h3,7H,1-2,4-6H2
InChIKeyJSHQQLPUECVPLP-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.42
Rot. Bonds2

About 2-(cyclopenten-1-yl)-2-(3-oxocyclopenten-1-yl)propanedinitrile

2-(cyclopenten-1-yl)-2-(3-oxocyclopenten-1-yl)propanedinitrile (PubChem CID 611275) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 2-(cyclopenten-1-yl)-2-(3-oxocyclopenten-1-yl)propanedinitrile.

Molecular Properties

Compound Name2-(cyclopenten-1-yl)-2-(3-oxocyclopenten-1-yl)propanedinitrile
PubChem CID611275
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name2-(cyclopenten-1-yl)-2-(3-oxocyclopenten-1-yl)propanedinitrile
SMILESN#CC(C#N)(C1=CCCC1)C1=CC(=O)CC1
InChIInChI=1S/C13H12N2O/c14-8-13(9-15,10-3-1-2-4-10)11-5-6-12(16)7-11/h3,7H,1-2,4-6H2
InChIKeyJSHQQLPUECVPLP-UHFFFAOYSA-N
XLogP2.42
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopenten-1-yl)-2-(3-oxocyclopenten-1-yl)propanedinitrile?
The IUPAC name of 2-(cyclopenten-1-yl)-2-(3-oxocyclopenten-1-yl)propanedinitrile (CID 611275) is 2-(cyclopenten-1-yl)-2-(3-oxocyclopenten-1-yl)propanedinitrile.
What is the SMILES notation for 2-(cyclopenten-1-yl)-2-(3-oxocyclopenten-1-yl)propanedinitrile?
The canonical SMILES for 2-(cyclopenten-1-yl)-2-(3-oxocyclopenten-1-yl)propanedinitrile is N#CC(C#N)(C1=CCCC1)C1=CC(=O)CC1.
What is the InChIKey of 2-(cyclopenten-1-yl)-2-(3-oxocyclopenten-1-yl)propanedinitrile?
The InChIKey is JSHQQLPUECVPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O/c14-8-13(9-15,10-3-1-2-4-10)11-5-6-12(16)7-11/h3,7H,1-2,4-6H2.
What are the key properties of 2-(cyclopenten-1-yl)-2-(3-oxocyclopenten-1-yl)propanedinitrile?
2-(cyclopenten-1-yl)-2-(3-oxocyclopenten-1-yl)propanedinitrile has a molecular weight of 212.25 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopenten-1-yl)-2-(3-oxocyclopenten-1-yl)propanedinitrile is sourced from PubChem (CID 611275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).