3-(2,6-dichlorophenyl)propanenitrile

C9H7Cl2N — CID 12689980

IUPAC3-(2,6-dichlorophenyl)propanenitrile
SMILESN#CCCc1c(Cl)cccc1Cl
InChIInChI=1S/C9H7Cl2N/c10-8-4-1-5-9(11)7(8)3-2-6-12/h1,4-5H,2-3H2
InChIKeyOKJBFZSVXLUOBS-UHFFFAOYSA-N
MW200.07 g/mol
LogP3.45
Rot. Bonds2

About 3-(2,6-dichlorophenyl)propanenitrile

3-(2,6-dichlorophenyl)propanenitrile (PubChem CID 12689980) has the molecular formula C9H7Cl2N and a molecular weight of 200.07 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)propanenitrile.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)propanenitrile
PubChem CID12689980
Molecular FormulaC9H7Cl2N
Molecular Weight200.07 g/mol
Exact Mass199.00
IUPAC Name3-(2,6-dichlorophenyl)propanenitrile
SMILESN#CCCc1c(Cl)cccc1Cl
InChIInChI=1S/C9H7Cl2N/c10-8-4-1-5-9(11)7(8)3-2-6-12/h1,4-5H,2-3H2
InChIKeyOKJBFZSVXLUOBS-UHFFFAOYSA-N
XLogP3.45
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.07
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)propanenitrile?
The IUPAC name of 3-(2,6-dichlorophenyl)propanenitrile (CID 12689980) is 3-(2,6-dichlorophenyl)propanenitrile.
What is the SMILES notation for 3-(2,6-dichlorophenyl)propanenitrile?
The canonical SMILES for 3-(2,6-dichlorophenyl)propanenitrile is N#CCCc1c(Cl)cccc1Cl.
What is the InChIKey of 3-(2,6-dichlorophenyl)propanenitrile?
The InChIKey is OKJBFZSVXLUOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N/c10-8-4-1-5-9(11)7(8)3-2-6-12/h1,4-5H,2-3H2.
What are the key properties of 3-(2,6-dichlorophenyl)propanenitrile?
3-(2,6-dichlorophenyl)propanenitrile has a molecular weight of 200.07 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)propanenitrile is sourced from PubChem (CID 12689980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).