2-[(E)-3-(2,6-dichlorophenyl)prop-2-enylidene]propanedinitrile

C12H6Cl2N2 — CID 6273889

IUPAC2-[(E)-3-(2,6-dichlorophenyl)prop-2-enylidene]propanedinitrile
SMILESN#CC(C#N)=C/C=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C12H6Cl2N2/c13-11-5-2-6-12(14)10(11)4-1-3-9(7-15)8-16/h1-6H/b4-1+
InChIKeyAQHXDGSVFZHQHH-DAFODLJHSA-N
MW249.10 g/mol
LogP3.98
Rot. Bonds2

About 2-[(E)-3-(2,6-dichlorophenyl)prop-2-enylidene]propanedinitrile

2-[(E)-3-(2,6-dichlorophenyl)prop-2-enylidene]propanedinitrile (PubChem CID 6273889) has the molecular formula C12H6Cl2N2 and a molecular weight of 249.10 g/mol. Its IUPAC name is 2-[(E)-3-(2,6-dichlorophenyl)prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(E)-3-(2,6-dichlorophenyl)prop-2-enylidene]propanedinitrile
PubChem CID6273889
Molecular FormulaC12H6Cl2N2
Molecular Weight249.10 g/mol
Exact Mass247.99
IUPAC Name2-[(E)-3-(2,6-dichlorophenyl)prop-2-enylidene]propanedinitrile
SMILESN#CC(C#N)=C/C=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C12H6Cl2N2/c13-11-5-2-6-12(14)10(11)4-1-3-9(7-15)8-16/h1-6H/b4-1+
InChIKeyAQHXDGSVFZHQHH-DAFODLJHSA-N
XLogP3.98
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.10
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(2,6-dichlorophenyl)prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(E)-3-(2,6-dichlorophenyl)prop-2-enylidene]propanedinitrile (CID 6273889) is 2-[(E)-3-(2,6-dichlorophenyl)prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(E)-3-(2,6-dichlorophenyl)prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(E)-3-(2,6-dichlorophenyl)prop-2-enylidene]propanedinitrile is N#CC(C#N)=C/C=C/c1c(Cl)cccc1Cl.
What is the InChIKey of 2-[(E)-3-(2,6-dichlorophenyl)prop-2-enylidene]propanedinitrile?
The InChIKey is AQHXDGSVFZHQHH-DAFODLJHSA-N. The full InChI is InChI=1S/C12H6Cl2N2/c13-11-5-2-6-12(14)10(11)4-1-3-9(7-15)8-16/h1-6H/b4-1+.
What are the key properties of 2-[(E)-3-(2,6-dichlorophenyl)prop-2-enylidene]propanedinitrile?
2-[(E)-3-(2,6-dichlorophenyl)prop-2-enylidene]propanedinitrile has a molecular weight of 249.10 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(2,6-dichlorophenyl)prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 6273889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).