2-phenylpropanedinitrile

C9H6N2 — CID 18234

IUPAC2-phenylpropanedinitrile
SMILESN#CC(C#N)c1ccccc1
InChIInChI=1S/C9H6N2/c10-6-9(7-11)8-4-2-1-3-5-8/h1-5,9H
InChIKeyOFCTVAYVCDCQDA-UHFFFAOYSA-N
MW142.16 g/mol
LogP1.82
Rot. Bonds1

About 2-phenylpropanedinitrile

2-phenylpropanedinitrile (PubChem CID 18234) has the molecular formula C9H6N2 and a molecular weight of 142.16 g/mol. Its IUPAC name is 2-phenylpropanedinitrile.

Molecular Properties

Compound Name2-phenylpropanedinitrile
PubChem CID18234
Molecular FormulaC9H6N2
Molecular Weight142.16 g/mol
Exact Mass142.05
IUPAC Name2-phenylpropanedinitrile
SMILESN#CC(C#N)c1ccccc1
InChIInChI=1S/C9H6N2/c10-6-9(7-11)8-4-2-1-3-5-8/h1-5,9H
InChIKeyOFCTVAYVCDCQDA-UHFFFAOYSA-N
XLogP1.82
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.16
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenylpropanedinitrile?
The IUPAC name of 2-phenylpropanedinitrile (CID 18234) is 2-phenylpropanedinitrile.
What is the SMILES notation for 2-phenylpropanedinitrile?
The canonical SMILES for 2-phenylpropanedinitrile is N#CC(C#N)c1ccccc1.
What is the InChIKey of 2-phenylpropanedinitrile?
The InChIKey is OFCTVAYVCDCQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2/c10-6-9(7-11)8-4-2-1-3-5-8/h1-5,9H.
What are the key properties of 2-phenylpropanedinitrile?
2-phenylpropanedinitrile has a molecular weight of 142.16 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropanedinitrile is sourced from PubChem (CID 18234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).