2-[1-(3,4-dichlorophenyl)propylidene]propanedinitrile

C12H8Cl2N2 — CID 163455880

IUPAC2-[1-(3,4-dichlorophenyl)propylidene]propanedinitrile
SMILESCCC(=C(C#N)C#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H8Cl2N2/c1-2-10(9(6-15)7-16)8-3-4-11(13)12(14)5-8/h3-5H,2H2,1H3
InChIKeyBKKZCJOUMMJMJB-UHFFFAOYSA-N
MW251.12 g/mol
LogP4.20
Rot. Bonds2

About 2-[1-(3,4-dichlorophenyl)propylidene]propanedinitrile

2-[1-(3,4-dichlorophenyl)propylidene]propanedinitrile (PubChem CID 163455880) has the molecular formula C12H8Cl2N2 and a molecular weight of 251.12 g/mol. Its IUPAC name is 2-[1-(3,4-dichlorophenyl)propylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-(3,4-dichlorophenyl)propylidene]propanedinitrile
PubChem CID163455880
Molecular FormulaC12H8Cl2N2
Molecular Weight251.12 g/mol
Exact Mass250.01
IUPAC Name2-[1-(3,4-dichlorophenyl)propylidene]propanedinitrile
SMILESCCC(=C(C#N)C#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H8Cl2N2/c1-2-10(9(6-15)7-16)8-3-4-11(13)12(14)5-8/h3-5H,2H2,1H3
InChIKeyBKKZCJOUMMJMJB-UHFFFAOYSA-N
XLogP4.20
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-aminophenyl)propylidene]propanedinitrile
CID 129300743
1-(3,4-dichlorophenyl)propane-1-thione
CID 91756845
2-[1-(4-methoxyphenyl)propylidene]propanedinitrile
CID 82309101
(Z)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile
CID 12043333
3-(3,4-dichlorophenyl)-3-oxopropanenitrile
CID 2758063
2-(3,4-dichlorobenzoyl)pentanenitrile
CID 79405268
3,4-dichloro-N,N-bis(cyanomethyl)benzamide
CID 5018129
(Z)-3-(3,4-dichlorophenyl)-3-(methylamino)prop-2-enenitrile
CID 67809240
3,4-dichloro-N-(2-cyanobutan-2-yl)benzamide
CID 51089519
2-cyclohexylidene-2-(3,4-dichlorophenyl)acetonitrile
CID 117063466
4-[(E)-1-bromoprop-1-en-2-yl]-1,2-dichlorobenzene
CID 87184625
3,4-dichloro-N-[cyano(ethoxy)methyl]benzamide
CID 131860579

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dichlorophenyl)propylidene]propanedinitrile?
The IUPAC name of 2-[1-(3,4-dichlorophenyl)propylidene]propanedinitrile (CID 163455880) is 2-[1-(3,4-dichlorophenyl)propylidene]propanedinitrile.
What is the SMILES notation for 2-[1-(3,4-dichlorophenyl)propylidene]propanedinitrile?
The canonical SMILES for 2-[1-(3,4-dichlorophenyl)propylidene]propanedinitrile is CCC(=C(C#N)C#N)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[1-(3,4-dichlorophenyl)propylidene]propanedinitrile?
The InChIKey is BKKZCJOUMMJMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N2/c1-2-10(9(6-15)7-16)8-3-4-11(13)12(14)5-8/h3-5H,2H2,1H3.
What are the key properties of 2-[1-(3,4-dichlorophenyl)propylidene]propanedinitrile?
2-[1-(3,4-dichlorophenyl)propylidene]propanedinitrile has a molecular weight of 251.12 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dichlorophenyl)propylidene]propanedinitrile is sourced from PubChem (CID 163455880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).