(E)-2-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enenitrile

C16H11NO2 — CID 126367090

IUPAC(E)-2-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enenitrile
SMILESN#C/C(=C/c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H11NO2/c17-10-14(8-12-4-2-1-3-5-12)13-6-7-15-16(9-13)19-11-18-15/h1-9H,11H2/b14-8-
InChIKeyICWQGOMFJVJGBD-ZSOIEALJSA-N
MW249.27 g/mol
LogP3.48
Rot. Bonds2

About (E)-2-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enenitrile

(E)-2-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enenitrile (PubChem CID 126367090) has the molecular formula C16H11NO2 and a molecular weight of 249.27 g/mol. Its IUPAC name is (E)-2-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enenitrile
PubChem CID126367090
Molecular FormulaC16H11NO2
Molecular Weight249.27 g/mol
Exact Mass249.08
IUPAC Name(E)-2-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enenitrile
SMILESN#C/C(=C/c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H11NO2/c17-10-14(8-12-4-2-1-3-5-12)13-6-7-15-16(9-13)19-11-18-15/h1-9H,11H2/b14-8-
InChIKeyICWQGOMFJVJGBD-ZSOIEALJSA-N
XLogP3.48
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-2-(1,3-benzodioxol-5-yl)-3-phenylprop-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

Related Compounds

(E)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enenitrile
CID 126370869
(Z)-2-(1,3-benzodioxol-5-yl)-3-(3,5-dibromophenyl)prop-2-enenitrile
CID 127029468
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 39112732
(E)-2-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 126366430
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 39115018
(E)-2-(1,3-benzodioxol-5-yl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126370803
3-(1,3-benzodioxol-5-yl)-2-(3,4-dichlorophenyl)prop-2-enenitrile
CID 2959134
(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 147548701
(Z)-2-(1,3-benzodioxol-5-yl)-3-(5-iodofuran-2-yl)prop-2-enenitrile
CID 1299327
(E)-3-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)prop-2-enenitrile
CID 51059850
(E)-2-(1,3-benzodioxol-5-yl)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126366319
(Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
CID 126371304

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enenitrile (CID 126367090) is (E)-2-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enenitrile is N#C/C(=C/c1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-2-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enenitrile?
The InChIKey is ICWQGOMFJVJGBD-ZSOIEALJSA-N. The full InChI is InChI=1S/C16H11NO2/c17-10-14(8-12-4-2-1-3-5-12)13-6-7-15-16(9-13)19-11-18-15/h1-9H,11H2/b14-8-.
What are the key properties of (E)-2-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enenitrile?
(E)-2-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enenitrile has a molecular weight of 249.27 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enenitrile is sourced from PubChem (CID 126367090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).