2-benzylpropanedinitrile

C10H8N2 — CID 15846

IUPAC2-benzylpropanedinitrile
SMILESN#CC(C#N)Cc1ccccc1
InChIInChI=1S/C10H8N2/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-5,10H,6H2
InChIKeyODFHXXQVNHHDDG-UHFFFAOYSA-N
MW156.19 g/mol
LogP1.89
Rot. Bonds2

About 2-benzylpropanedinitrile

2-benzylpropanedinitrile (PubChem CID 15846) has the molecular formula C10H8N2 and a molecular weight of 156.19 g/mol. Its IUPAC name is 2-benzylpropanedinitrile.

Molecular Properties

Compound Name2-benzylpropanedinitrile
PubChem CID15846
Molecular FormulaC10H8N2
Molecular Weight156.19 g/mol
Exact Mass156.07
IUPAC Name2-benzylpropanedinitrile
SMILESN#CC(C#N)Cc1ccccc1
InChIInChI=1S/C10H8N2/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-5,10H,6H2
InChIKeyODFHXXQVNHHDDG-UHFFFAOYSA-N
XLogP1.89
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.19
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzylpropanedinitrile?
The IUPAC name of 2-benzylpropanedinitrile (CID 15846) is 2-benzylpropanedinitrile.
What is the SMILES notation for 2-benzylpropanedinitrile?
The canonical SMILES for 2-benzylpropanedinitrile is N#CC(C#N)Cc1ccccc1.
What is the InChIKey of 2-benzylpropanedinitrile?
The InChIKey is ODFHXXQVNHHDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-5,10H,6H2.
What are the key properties of 2-benzylpropanedinitrile?
2-benzylpropanedinitrile has a molecular weight of 156.19 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylpropanedinitrile is sourced from PubChem (CID 15846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).