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

C17H14BrNO2 — CID 2975737

IUPAC2-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cccc(C=C(C#N)c2ccc(Br)cc2)c1OC
InChIInChI=1S/C17H14BrNO2/c1-20-16-5-3-4-13(17(16)21-2)10-14(11-19)12-6-8-15(18)9-7-12/h3-10H,1-2H3
InChIKeyIJMHJBRTVQMAQA-UHFFFAOYSA-N
MW344.21 g/mol
LogP4.53
Rot. Bonds4

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

2-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile (PubChem CID 2975737) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile
PubChem CID2975737
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC Name2-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cccc(C=C(C#N)c2ccc(Br)cc2)c1OC
InChIInChI=1S/C17H14BrNO2/c1-20-16-5-3-4-13(17(16)21-2)10-14(11-19)12-6-8-15(18)9-7-12/h3-10H,1-2H3
InChIKeyIJMHJBRTVQMAQA-UHFFFAOYSA-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 2-(4-bromophenyl)-3-(2,3-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

(E)-2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile
CID 912018
2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile
CID 118471873
2-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 2992626
(E)-2-(4-bromophenyl)-3-(3,4,5-trihydroxy-2-methoxyphenyl)prop-2-enenitrile
CID 134867709
(E)-3-(2-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374748
(E)-2-[3-[(Z)-1-cyano-2-(2-methoxyphenyl)ethenyl]phenyl]-3-(2-methoxyphenyl)prop-2-enenitrile
CID 101032566
(E)-2-(4-bromophenyl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 2243420
(Z)-2-(4-bromophenyl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 2243419
(2R)-2-[2-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]-6-methoxyphenoxy]propanoic acid
CID 126246378
2-(4-bromophenyl)-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 2941149
3-(2-bromo-4,5-dimethoxyphenyl)-2-phenylprop-2-enenitrile
CID 2865718
(Z)-3-(2,3-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile
CID 10823527

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile (CID 2975737) is 2-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile is COc1cccc(C=C(C#N)c2ccc(Br)cc2)c1OC.
What is the InChIKey of 2-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile?
The InChIKey is IJMHJBRTVQMAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2/c1-20-16-5-3-4-13(17(16)21-2)10-14(11-19)12-6-8-15(18)9-7-12/h3-10H,1-2H3.
What are the key properties of 2-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile?
2-(4-bromophenyl)-3-(2,3-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 2-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 2975737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).