2-[2-(4-chlorophenyl)propylidene]propanedinitrile

C12H9ClN2 — CID 11413295

IUPAC2-[2-(4-chlorophenyl)propylidene]propanedinitrile
SMILESCC(C=C(C#N)C#N)c1ccc(Cl)cc1
InChIInChI=1S/C12H9ClN2/c1-9(6-10(7-14)8-15)11-2-4-12(13)5-3-11/h2-6,9H,1H3
InChIKeyWPYGJVUXYPGUIX-UHFFFAOYSA-N
MW216.67 g/mol
LogP3.42
Rot. Bonds2

About 2-[2-(4-chlorophenyl)propylidene]propanedinitrile

2-[2-(4-chlorophenyl)propylidene]propanedinitrile (PubChem CID 11413295) has the molecular formula C12H9ClN2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)propylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)propylidene]propanedinitrile
PubChem CID11413295
Molecular FormulaC12H9ClN2
Molecular Weight216.67 g/mol
Exact Mass216.05
IUPAC Name2-[2-(4-chlorophenyl)propylidene]propanedinitrile
SMILESCC(C=C(C#N)C#N)c1ccc(Cl)cc1
InChIInChI=1S/C12H9ClN2/c1-9(6-10(7-14)8-15)11-2-4-12(13)5-3-11/h2-6,9H,1H3
InChIKeyWPYGJVUXYPGUIX-UHFFFAOYSA-N
XLogP3.42
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4,4-bis(4-methylphenyl)but-3-en-2-yl]-4-chlorobenzene
CID 54597344
1-chloro-4-[1-chloro-3-(4-methylphenyl)but-1-enyl]benzene
CID 74928285
[(1S)-1-(4-chlorophenyl)ethyl] thiocyanate
CID 58602680
2-(dimethylamino)-4-phenylpent-2-enenitrile
CID 131855342
1-chloro-4-[(E)-3-(4-chlorophenyl)but-1-enyl]benzene
CID 11425891
4-[1-(4-chlorophenyl)ethyl]benzonitrile
CID 77428758
1-chloro-4-[3-(4-chlorophenyl)but-1-enyl]benzene
CID 71334740
(E)-4-(4-chlorophenyl)-2-(3-phenylpyrrolidine-1-carbonyl)pent-2-enenitrile
CID 147489700
(2R,3R)-2-(4-chlorophenyl)-3-hydroxy-4,4-dimethylpentanenitrile
CID 10799914
4-[1-(4-chlorophenyl)-2-hydroxypropyl]benzonitrile
CID 90078957
(Z)-2-cyano-4-phenylpent-2-enoic acid
CID 107293057
(2S)-2-(4-chlorophenyl)-3-oxobutanenitrile
CID 773172

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)propylidene]propanedinitrile?
The IUPAC name of 2-[2-(4-chlorophenyl)propylidene]propanedinitrile (CID 11413295) is 2-[2-(4-chlorophenyl)propylidene]propanedinitrile.
What is the SMILES notation for 2-[2-(4-chlorophenyl)propylidene]propanedinitrile?
The canonical SMILES for 2-[2-(4-chlorophenyl)propylidene]propanedinitrile is CC(C=C(C#N)C#N)c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)propylidene]propanedinitrile?
The InChIKey is WPYGJVUXYPGUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2/c1-9(6-10(7-14)8-15)11-2-4-12(13)5-3-11/h2-6,9H,1H3.
What are the key properties of 2-[2-(4-chlorophenyl)propylidene]propanedinitrile?
2-[2-(4-chlorophenyl)propylidene]propanedinitrile has a molecular weight of 216.67 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)propylidene]propanedinitrile is sourced from PubChem (CID 11413295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).