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

C15H8BrCl2N — CID 3302131

IUPAC2-(4-bromophenyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Cl)cc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C15H8BrCl2N/c16-13-4-1-10(2-5-13)12(9-19)7-11-3-6-14(17)8-15(11)18/h1-8H
InChIKeyRWWJQPBYPWAAPY-UHFFFAOYSA-N
MW353.05 g/mol
LogP5.82
Rot. Bonds2

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

2-(4-bromophenyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile (PubChem CID 3302131) has the molecular formula C15H8BrCl2N and a molecular weight of 353.05 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
PubChem CID3302131
Molecular FormulaC15H8BrCl2N
Molecular Weight353.05 g/mol
Exact Mass350.92
IUPAC Name2-(4-bromophenyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Cl)cc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C15H8BrCl2N/c16-13-4-1-10(2-5-13)12(9-19)7-11-3-6-14(17)8-15(11)18/h1-8H
InChIKeyRWWJQPBYPWAAPY-UHFFFAOYSA-N
XLogP5.82
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.05
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-1-cyano-2-(2,4-dichlorophenyl)ethenyl]benzonitrile
CID 967403
3-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-1-cyanoethenyl]phenyl]prop-2-enenitrile
CID 4166227
2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile
CID 118471873
(E)-3-(5-bromo-2-ethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 1293345
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 126365400
2-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 2992626
2-(2,5-dibromophenyl)sulfonyl-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 3287321
2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
CID 2889535
(E)-2-(4-bromophenyl)-3-(3,4,5-trihydroxy-2-methoxyphenyl)prop-2-enenitrile
CID 134867709
(Z)-2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
CID 2271361
2,3-bis(4-chlorophenyl)prop-2-enenitrile
CID 19419
(Z)-3-(5-chloro-2,4-dimethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 912086

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile?
The IUPAC name of 2-(4-bromophenyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile (CID 3302131) is 2-(4-bromophenyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(4-bromophenyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile?
The canonical SMILES for 2-(4-bromophenyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile is N#CC(=Cc1ccc(Cl)cc1Cl)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile?
The InChIKey is RWWJQPBYPWAAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrCl2N/c16-13-4-1-10(2-5-13)12(9-19)7-11-3-6-14(17)8-15(11)18/h1-8H.
What are the key properties of 2-(4-bromophenyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile?
2-(4-bromophenyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile has a molecular weight of 353.05 g/mol, XLogP of 5.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 3302131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).