3-[4-(1,3-dioxolan-2-yl)phenyl]prop-2-enenitrile

C12H11NO2 — CID 169484062

IUPAC3-[4-(1,3-dioxolan-2-yl)phenyl]prop-2-enenitrile
SMILESN#CC=Cc1ccc(C2OCCO2)cc1
InChIInChI=1S/C12H11NO2/c13-7-1-2-10-3-5-11(6-4-10)12-14-8-9-15-12/h1-6,12H,8-9H2
InChIKeyLILNFSWOIIFJPO-UHFFFAOYSA-N
MW201.23 g/mol
LogP2.27
Rot. Bonds2

About 3-[4-(1,3-dioxolan-2-yl)phenyl]prop-2-enenitrile

3-[4-(1,3-dioxolan-2-yl)phenyl]prop-2-enenitrile (PubChem CID 169484062) has the molecular formula C12H11NO2 and a molecular weight of 201.23 g/mol. Its IUPAC name is 3-[4-(1,3-dioxolan-2-yl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-(1,3-dioxolan-2-yl)phenyl]prop-2-enenitrile
PubChem CID169484062
Molecular FormulaC12H11NO2
Molecular Weight201.23 g/mol
Exact Mass201.08
IUPAC Name3-[4-(1,3-dioxolan-2-yl)phenyl]prop-2-enenitrile
SMILESN#CC=Cc1ccc(C2OCCO2)cc1
InChIInChI=1S/C12H11NO2/c13-7-1-2-10-3-5-11(6-4-10)12-14-8-9-15-12/h1-6,12H,8-9H2
InChIKeyLILNFSWOIIFJPO-UHFFFAOYSA-N
XLogP2.27
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-(1,3-dioxolan-2-yl)phenyl]prop-2-enenitrile 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 3-[4-(1,3-dioxolan-2-yl)phenyl]prop-2-enenitrile?
The IUPAC name of 3-[4-(1,3-dioxolan-2-yl)phenyl]prop-2-enenitrile (CID 169484062) is 3-[4-(1,3-dioxolan-2-yl)phenyl]prop-2-enenitrile.
What is the SMILES notation for 3-[4-(1,3-dioxolan-2-yl)phenyl]prop-2-enenitrile?
The canonical SMILES for 3-[4-(1,3-dioxolan-2-yl)phenyl]prop-2-enenitrile is N#CC=Cc1ccc(C2OCCO2)cc1.
What is the InChIKey of 3-[4-(1,3-dioxolan-2-yl)phenyl]prop-2-enenitrile?
The InChIKey is LILNFSWOIIFJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c13-7-1-2-10-3-5-11(6-4-10)12-14-8-9-15-12/h1-6,12H,8-9H2.
What are the key properties of 3-[4-(1,3-dioxolan-2-yl)phenyl]prop-2-enenitrile?
3-[4-(1,3-dioxolan-2-yl)phenyl]prop-2-enenitrile has a molecular weight of 201.23 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-dioxolan-2-yl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 169484062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).