(E)-2-(2,4-dichlorophenyl)hex-2-enenitrile

C12H11Cl2N — CID 119088707

IUPAC(E)-2-(2,4-dichlorophenyl)hex-2-enenitrile
SMILESCCC/C=C(/C#N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H11Cl2N/c1-2-3-4-9(8-15)11-6-5-10(13)7-12(11)14/h4-7H,2-3H2,1H3/b9-4-
InChIKeyKMDZCKZCCLCTKM-WTKPLQERSA-N
MW240.13 g/mol
LogP4.70
Rot. Bonds3

About (E)-2-(2,4-dichlorophenyl)hex-2-enenitrile

(E)-2-(2,4-dichlorophenyl)hex-2-enenitrile (PubChem CID 119088707) has the molecular formula C12H11Cl2N and a molecular weight of 240.13 g/mol. Its IUPAC name is (E)-2-(2,4-dichlorophenyl)hex-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(2,4-dichlorophenyl)hex-2-enenitrile
PubChem CID119088707
Molecular FormulaC12H11Cl2N
Molecular Weight240.13 g/mol
Exact Mass239.03
IUPAC Name(E)-2-(2,4-dichlorophenyl)hex-2-enenitrile
SMILESCCC/C=C(/C#N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H11Cl2N/c1-2-3-4-9(8-15)11-6-5-10(13)7-12(11)14/h4-7H,2-3H2,1H3/b9-4-
InChIKeyKMDZCKZCCLCTKM-WTKPLQERSA-N
XLogP4.70
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.13
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile
CID 1483069
(E)-2-(2,4-dichlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 955574
(Z)-2-(2,4-dichlorophenyl)-3-(6-methoxy-3-pyridinyl)prop-2-enenitrile
CID 135042499
ethyl (2S)-2-cyano-3-(2,4-dichlorophenyl)-3-oxopropanoate
CID 99079667
3-(3-chloro-2-fluorophenyl)-2-(2,4-dichlorophenyl)prop-2-enenitrile
CID 67296942
3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-(2,4-dichlorophenyl)prop-2-enenitrile
CID 23737069
1-(2,4-dichlorophenyl)ethylidenecyanamide
CID 10856813
(Z)-2-(2,4-dichlorophenyl)-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile
CID 50866023
(Z)-2-(2,4-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 6017129
(Z)-2-(2,4-dichlorophenyl)-3-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile
CID 50867497
4-[(Z)-2-[3,5-bis[(Z)-2-cyano-2-(2,4-dichlorophenyl)ethenyl]phenyl]-1-cyanoethenyl]-3-isocyanobenzonitrile
CID 156681919
2-[(2,4-dichlorophenyl)-hydroxymethylidene]propanedinitrile;2-[(2,4-dichlorophenyl)-methoxymethylidene]propanedinitrile
CID 159972633

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2,4-dichlorophenyl)hex-2-enenitrile?
The IUPAC name of (E)-2-(2,4-dichlorophenyl)hex-2-enenitrile (CID 119088707) is (E)-2-(2,4-dichlorophenyl)hex-2-enenitrile.
What is the SMILES notation for (E)-2-(2,4-dichlorophenyl)hex-2-enenitrile?
The canonical SMILES for (E)-2-(2,4-dichlorophenyl)hex-2-enenitrile is CCC/C=C(/C#N)c1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-2-(2,4-dichlorophenyl)hex-2-enenitrile?
The InChIKey is KMDZCKZCCLCTKM-WTKPLQERSA-N. The full InChI is InChI=1S/C12H11Cl2N/c1-2-3-4-9(8-15)11-6-5-10(13)7-12(11)14/h4-7H,2-3H2,1H3/b9-4-.
What are the key properties of (E)-2-(2,4-dichlorophenyl)hex-2-enenitrile?
(E)-2-(2,4-dichlorophenyl)hex-2-enenitrile has a molecular weight of 240.13 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2,4-dichlorophenyl)hex-2-enenitrile is sourced from PubChem (CID 119088707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).