4-(3-oxo-4-prop-2-enylcyclopenten-1-yl)benzonitrile

C15H13NO — CID 13356150

IUPAC4-(3-oxo-4-prop-2-enylcyclopenten-1-yl)benzonitrile
SMILESC=CCC1CC(c2ccc(C#N)cc2)=CC1=O
InChIInChI=1S/C15H13NO/c1-2-3-13-8-14(9-15(13)17)12-6-4-11(10-16)5-7-12/h2,4-7,9,13H,1,3,8H2
InChIKeyWMASHDNGWRYMSH-UHFFFAOYSA-N
MW223.28 g/mol
LogP3.11
Rot. Bonds3

About 4-(3-oxo-4-prop-2-enylcyclopenten-1-yl)benzonitrile

4-(3-oxo-4-prop-2-enylcyclopenten-1-yl)benzonitrile (PubChem CID 13356150) has the molecular formula C15H13NO and a molecular weight of 223.28 g/mol. Its IUPAC name is 4-(3-oxo-4-prop-2-enylcyclopenten-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-oxo-4-prop-2-enylcyclopenten-1-yl)benzonitrile
PubChem CID13356150
Molecular FormulaC15H13NO
Molecular Weight223.28 g/mol
Exact Mass223.10
IUPAC Name4-(3-oxo-4-prop-2-enylcyclopenten-1-yl)benzonitrile
SMILESC=CCC1CC(c2ccc(C#N)cc2)=CC1=O
InChIInChI=1S/C15H13NO/c1-2-3-13-8-14(9-15(13)17)12-6-4-11(10-16)5-7-12/h2,4-7,9,13H,1,3,8H2
InChIKeyWMASHDNGWRYMSH-UHFFFAOYSA-N
XLogP3.11
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(3-oxo-4-prop-2-enylcyclopenten-1-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 4-(3-oxo-4-prop-2-enylcyclopenten-1-yl)benzonitrile?
The IUPAC name of 4-(3-oxo-4-prop-2-enylcyclopenten-1-yl)benzonitrile (CID 13356150) is 4-(3-oxo-4-prop-2-enylcyclopenten-1-yl)benzonitrile.
What is the SMILES notation for 4-(3-oxo-4-prop-2-enylcyclopenten-1-yl)benzonitrile?
The canonical SMILES for 4-(3-oxo-4-prop-2-enylcyclopenten-1-yl)benzonitrile is C=CCC1CC(c2ccc(C#N)cc2)=CC1=O.
What is the InChIKey of 4-(3-oxo-4-prop-2-enylcyclopenten-1-yl)benzonitrile?
The InChIKey is WMASHDNGWRYMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO/c1-2-3-13-8-14(9-15(13)17)12-6-4-11(10-16)5-7-12/h2,4-7,9,13H,1,3,8H2.
What are the key properties of 4-(3-oxo-4-prop-2-enylcyclopenten-1-yl)benzonitrile?
4-(3-oxo-4-prop-2-enylcyclopenten-1-yl)benzonitrile has a molecular weight of 223.28 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxo-4-prop-2-enylcyclopenten-1-yl)benzonitrile is sourced from PubChem (CID 13356150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).