2-[(Z)-3-chloro-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile

C12H6Cl2N2 — CID 5473313

IUPAC2-[(Z)-3-chloro-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile
SMILESN#CC(C#N)=C/C=C(\Cl)c1ccc(Cl)cc1
InChIInChI=1S/C12H6Cl2N2/c13-11-4-2-10(3-5-11)12(14)6-1-9(7-15)8-16/h1-6H/b12-6-
InChIKeyOOQYSQNSVIKCAR-SDQBBNPISA-N
MW249.10 g/mol
LogP3.89
Rot. Bonds2

About 2-[(Z)-3-chloro-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile

2-[(Z)-3-chloro-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile (PubChem CID 5473313) has the molecular formula C12H6Cl2N2 and a molecular weight of 249.10 g/mol. Its IUPAC name is 2-[(Z)-3-chloro-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(Z)-3-chloro-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile
PubChem CID5473313
Molecular FormulaC12H6Cl2N2
Molecular Weight249.10 g/mol
Exact Mass247.99
IUPAC Name2-[(Z)-3-chloro-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile
SMILESN#CC(C#N)=C/C=C(\Cl)c1ccc(Cl)cc1
InChIInChI=1S/C12H6Cl2N2/c13-11-4-2-10(3-5-11)12(14)6-1-9(7-15)8-16/h1-6H/b12-6-
InChIKeyOOQYSQNSVIKCAR-SDQBBNPISA-N
XLogP3.89
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 ≤ 53.89
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

1-chloro-4-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]benzene
CID 12881547
1-chloro-4-[(E)-1-chloro-2-iodoethenyl]benzene
CID 166064052
2-[3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile
CID 2817342
2-(4-chlorophenyl)-4-oxobut-2-enenitrile
CID 173446875
2-[3-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]prop-2-enylidene]propanedinitrile
CID 2817463
[(E)-3-chloro-3-(4-chlorophenyl)prop-2-enylidene]-dimethylazanium perchlorate
CID 135052899
2-[(Z)-3-(4-chlorophenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-enylidene]propanedinitrile
CID 6003619
2,3-bis(4-chlorophenyl)prop-2-enenitrile
CID 19419
(E)-3-chloro-3-(4-chlorophenyl)prop-2-en-1-ol
CID 87277386
(1E)-4-chloro-N-[(E)-[(4-chlorophenyl)-cyanomethylidene]amino]benzenecarboximidoyl cyanide
CID 6512564
(2E,4E)-5-chloro-2-cyano-5-(4-methylphenyl)penta-2,4-dienoic acid
CID 92858270
(E)-2-(4-chlorophenyl)-4-diazobut-2-enenitrile
CID 100941001

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-chloro-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(Z)-3-chloro-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile (CID 5473313) is 2-[(Z)-3-chloro-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(Z)-3-chloro-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(Z)-3-chloro-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile is N#CC(C#N)=C/C=C(\Cl)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(Z)-3-chloro-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile?
The InChIKey is OOQYSQNSVIKCAR-SDQBBNPISA-N. The full InChI is InChI=1S/C12H6Cl2N2/c13-11-4-2-10(3-5-11)12(14)6-1-9(7-15)8-16/h1-6H/b12-6-.
What are the key properties of 2-[(Z)-3-chloro-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile?
2-[(Z)-3-chloro-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile has a molecular weight of 249.10 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-chloro-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 5473313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).