3-(2,5-diethoxyphenyl)prop-2-enenitrile

C13H15NO2 — CID 54371745

IUPAC3-(2,5-diethoxyphenyl)prop-2-enenitrile
SMILESCCOc1ccc(OCC)c(C=CC#N)c1
InChIInChI=1S/C13H15NO2/c1-3-15-12-7-8-13(16-4-2)11(10-12)6-5-9-14/h5-8,10H,3-4H2,1-2H3
InChIKeyUTRNGBINFHKARA-UHFFFAOYSA-N
MW217.27 g/mol
LogP3.02
Rot. Bonds5

About 3-(2,5-diethoxyphenyl)prop-2-enenitrile

3-(2,5-diethoxyphenyl)prop-2-enenitrile (PubChem CID 54371745) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-(2,5-diethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2,5-diethoxyphenyl)prop-2-enenitrile
PubChem CID54371745
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name3-(2,5-diethoxyphenyl)prop-2-enenitrile
SMILESCCOc1ccc(OCC)c(C=CC#N)c1
InChIInChI=1S/C13H15NO2/c1-3-15-12-7-8-13(16-4-2)11(10-12)6-5-9-14/h5-8,10H,3-4H2,1-2H3
InChIKeyUTRNGBINFHKARA-UHFFFAOYSA-N
XLogP3.02
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-diethoxyphenyl)prop-2-enenitrile?
The IUPAC name of 3-(2,5-diethoxyphenyl)prop-2-enenitrile (CID 54371745) is 3-(2,5-diethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(2,5-diethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 3-(2,5-diethoxyphenyl)prop-2-enenitrile is CCOc1ccc(OCC)c(C=CC#N)c1.
What is the InChIKey of 3-(2,5-diethoxyphenyl)prop-2-enenitrile?
The InChIKey is UTRNGBINFHKARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-3-15-12-7-8-13(16-4-2)11(10-12)6-5-9-14/h5-8,10H,3-4H2,1-2H3.
What are the key properties of 3-(2,5-diethoxyphenyl)prop-2-enenitrile?
3-(2,5-diethoxyphenyl)prop-2-enenitrile has a molecular weight of 217.27 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-diethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 54371745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).