(Z)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)prop-2-enenitrile

C17H13NO3 — CID 6015742

IUPAC(Z)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccccc1/C(C#N)=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C17H13NO3/c1-19-15-5-3-2-4-14(15)13(10-18)8-12-6-7-16-17(9-12)21-11-20-16/h2-9H,11H2,1H3/b13-8+
InChIKeyWQWFYGZAUPGZJP-MDWZMJQESA-N
MW279.30 g/mol
LogP3.49
Rot. Bonds3

About (Z)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)prop-2-enenitrile

(Z)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)prop-2-enenitrile (PubChem CID 6015742) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is (Z)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)prop-2-enenitrile
PubChem CID6015742
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name(Z)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccccc1/C(C#N)=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C17H13NO3/c1-19-15-5-3-2-4-14(15)13(10-18)8-12-6-7-16-17(9-12)21-11-20-16/h2-9H,11H2,1H3/b13-8+
InChIKeyWQWFYGZAUPGZJP-MDWZMJQESA-N
XLogP3.49
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)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

Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)prop-2-enenitrile
CID 51059850
(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 147548701
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate
CID 39114369
(E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
CID 1082604
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-fluorobenzoate
CID 39114380
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-methoxybenzoate
CID 39113074
(E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)prop-2-enenitrile
CID 5472680
(E)-2-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enenitrile
CID 126367090
methyl (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 768567
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 5-bromofuran-2-carboxylate
CID 39114420
3-(1,3-benzodioxol-5-yl)-2-(3,4-dichlorophenyl)prop-2-enenitrile
CID 2959134
(Z)-2-(2-methoxyphenyl)but-2-enedinitrile
CID 67067007

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)prop-2-enenitrile (CID 6015742) is (Z)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)prop-2-enenitrile is COc1ccccc1/C(C#N)=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (Z)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)prop-2-enenitrile?
The InChIKey is WQWFYGZAUPGZJP-MDWZMJQESA-N. The full InChI is InChI=1S/C17H13NO3/c1-19-15-5-3-2-4-14(15)13(10-18)8-12-6-7-16-17(9-12)21-11-20-16/h2-9H,11H2,1H3/b13-8+.
What are the key properties of (Z)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)prop-2-enenitrile?
(Z)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)prop-2-enenitrile has a molecular weight of 279.30 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 6015742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).