(Z)-3-(3-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile

C17H14BrNO2 — CID 870519

IUPAC(Z)-3-(3-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C(C#N)=C/c2cccc(Br)c2)cc1OC
InChIInChI=1S/C17H14BrNO2/c1-20-16-7-6-13(10-17(16)21-2)14(11-19)8-12-4-3-5-15(18)9-12/h3-10H,1-2H3/b14-8+
InChIKeyZQBBLGGXTYFJIS-RIYZIHGNSA-N
MW344.21 g/mol
LogP4.53
Rot. Bonds4

About (Z)-3-(3-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile

(Z)-3-(3-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile (PubChem CID 870519) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is (Z)-3-(3-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
PubChem CID870519
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC Name(Z)-3-(3-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C(C#N)=C/c2cccc(Br)c2)cc1OC
InChIInChI=1S/C17H14BrNO2/c1-20-16-7-6-13(10-17(16)21-2)14(11-19)8-12-4-3-5-15(18)9-12/h3-10H,1-2H3/b14-8+
InChIKeyZQBBLGGXTYFJIS-RIYZIHGNSA-N
XLogP4.53
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 54.53
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 (Z)-3-(3-bromophenyl)-2-(3,4-dimethoxyphenyl)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

4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzonitrile
CID 10401953
sodium (Z)-2-(3,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile
CID 23089833
[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-methylpropanoate
CID 39115300
[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2,2-dimethylpropanoate
CID 39115301
(E)-2-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 124582758
[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-bromobenzoate
CID 39114660
(E)-2-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enenitrile
CID 102248892
[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate
CID 39115398
3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 2966659
3-(5-bromofuran-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 67228375
2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
CID 2889535
(Z)-2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
CID 2271361

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(3-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile (CID 870519) is (Z)-3-(3-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile is COc1ccc(/C(C#N)=C/c2cccc(Br)c2)cc1OC.
What is the InChIKey of (Z)-3-(3-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The InChIKey is ZQBBLGGXTYFJIS-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H14BrNO2/c1-20-16-7-6-13(10-17(16)21-2)14(11-19)8-12-4-3-5-15(18)9-12/h3-10H,1-2H3/b14-8+.
What are the key properties of (Z)-3-(3-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile?
(Z)-3-(3-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile has a molecular weight of 344.21 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 870519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).