3-(3,4-dichlorophenyl)pentanedinitrile

C11H8Cl2N2 — CID 20546554

IUPAC3-(3,4-dichlorophenyl)pentanedinitrile
SMILESN#CCC(CC#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H8Cl2N2/c12-10-2-1-9(7-11(10)13)8(3-5-14)4-6-15/h1-2,7-8H,3-4H2
InChIKeyARHILYPQXFCMBO-UHFFFAOYSA-N
MW239.10 g/mol
LogP3.90
Rot. Bonds3

About 3-(3,4-dichlorophenyl)pentanedinitrile

3-(3,4-dichlorophenyl)pentanedinitrile (PubChem CID 20546554) has the molecular formula C11H8Cl2N2 and a molecular weight of 239.10 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)pentanedinitrile.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)pentanedinitrile
PubChem CID20546554
Molecular FormulaC11H8Cl2N2
Molecular Weight239.10 g/mol
Exact Mass238.01
IUPAC Name3-(3,4-dichlorophenyl)pentanedinitrile
SMILESN#CCC(CC#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H8Cl2N2/c12-10-2-1-9(7-11(10)13)8(3-5-14)4-6-15/h1-2,7-8H,3-4H2
InChIKeyARHILYPQXFCMBO-UHFFFAOYSA-N
XLogP3.90
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.10
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)pentanedinitrile?
The IUPAC name of 3-(3,4-dichlorophenyl)pentanedinitrile (CID 20546554) is 3-(3,4-dichlorophenyl)pentanedinitrile.
What is the SMILES notation for 3-(3,4-dichlorophenyl)pentanedinitrile?
The canonical SMILES for 3-(3,4-dichlorophenyl)pentanedinitrile is N#CCC(CC#N)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)pentanedinitrile?
The InChIKey is ARHILYPQXFCMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N2/c12-10-2-1-9(7-11(10)13)8(3-5-14)4-6-15/h1-2,7-8H,3-4H2.
What are the key properties of 3-(3,4-dichlorophenyl)pentanedinitrile?
3-(3,4-dichlorophenyl)pentanedinitrile has a molecular weight of 239.10 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)pentanedinitrile is sourced from PubChem (CID 20546554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).