2-[(E)-4-(2-chlorophenyl)but-3-en-2-ylidene]propanedinitrile

C13H9ClN2 — CID 139082154

IUPAC2-[(E)-4-(2-chlorophenyl)but-3-en-2-ylidene]propanedinitrile
SMILESCC(/C=C/c1ccccc1Cl)=C(C#N)C#N
InChIInChI=1S/C13H9ClN2/c1-10(12(8-15)9-16)6-7-11-4-2-3-5-13(11)14/h2-7H,1H3/b7-6+
InChIKeyLBARRACOXWSTKB-VOTSOKGWSA-N
MW228.68 g/mol
LogP3.72
Rot. Bonds2

About 2-[(E)-4-(2-chlorophenyl)but-3-en-2-ylidene]propanedinitrile

2-[(E)-4-(2-chlorophenyl)but-3-en-2-ylidene]propanedinitrile (PubChem CID 139082154) has the molecular formula C13H9ClN2 and a molecular weight of 228.68 g/mol. Its IUPAC name is 2-[(E)-4-(2-chlorophenyl)but-3-en-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(E)-4-(2-chlorophenyl)but-3-en-2-ylidene]propanedinitrile
PubChem CID139082154
Molecular FormulaC13H9ClN2
Molecular Weight228.68 g/mol
Exact Mass228.05
IUPAC Name2-[(E)-4-(2-chlorophenyl)but-3-en-2-ylidene]propanedinitrile
SMILESCC(/C=C/c1ccccc1Cl)=C(C#N)C#N
InChIInChI=1S/C13H9ClN2/c1-10(12(8-15)9-16)6-7-11-4-2-3-5-13(11)14/h2-7H,1H3/b7-6+
InChIKeyLBARRACOXWSTKB-VOTSOKGWSA-N
XLogP3.72
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 53.72
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-(2-chlorophenyl)but-3-en-2-ylidene]propanedinitrile?
The IUPAC name of 2-[(E)-4-(2-chlorophenyl)but-3-en-2-ylidene]propanedinitrile (CID 139082154) is 2-[(E)-4-(2-chlorophenyl)but-3-en-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(E)-4-(2-chlorophenyl)but-3-en-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(E)-4-(2-chlorophenyl)but-3-en-2-ylidene]propanedinitrile is CC(/C=C/c1ccccc1Cl)=C(C#N)C#N.
What is the InChIKey of 2-[(E)-4-(2-chlorophenyl)but-3-en-2-ylidene]propanedinitrile?
The InChIKey is LBARRACOXWSTKB-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H9ClN2/c1-10(12(8-15)9-16)6-7-11-4-2-3-5-13(11)14/h2-7H,1H3/b7-6+.
What are the key properties of 2-[(E)-4-(2-chlorophenyl)but-3-en-2-ylidene]propanedinitrile?
2-[(E)-4-(2-chlorophenyl)but-3-en-2-ylidene]propanedinitrile has a molecular weight of 228.68 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-(2-chlorophenyl)but-3-en-2-ylidene]propanedinitrile is sourced from PubChem (CID 139082154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).