2-phenacylpropanedinitrile

C11H8N2O — CID 569469

IUPAC2-phenacylpropanedinitrile
SMILESN#CC(C#N)CC(=O)c1ccccc1
InChIInChI=1S/C11H8N2O/c12-7-9(8-13)6-11(14)10-4-2-1-3-5-10/h1-5,9H,6H2
InChIKeyBLBGMYNEAJGTIY-UHFFFAOYSA-N
MW184.20 g/mol
LogP1.92
Rot. Bonds3

About 2-phenacylpropanedinitrile

2-phenacylpropanedinitrile (PubChem CID 569469) has the molecular formula C11H8N2O and a molecular weight of 184.20 g/mol. Its IUPAC name is 2-phenacylpropanedinitrile.

Molecular Properties

Compound Name2-phenacylpropanedinitrile
PubChem CID569469
Molecular FormulaC11H8N2O
Molecular Weight184.20 g/mol
Exact Mass184.06
IUPAC Name2-phenacylpropanedinitrile
SMILESN#CC(C#N)CC(=O)c1ccccc1
InChIInChI=1S/C11H8N2O/c12-7-9(8-13)6-11(14)10-4-2-1-3-5-10/h1-5,9H,6H2
InChIKeyBLBGMYNEAJGTIY-UHFFFAOYSA-N
XLogP1.92
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenacylpropanedinitrile?
The IUPAC name of 2-phenacylpropanedinitrile (CID 569469) is 2-phenacylpropanedinitrile.
What is the SMILES notation for 2-phenacylpropanedinitrile?
The canonical SMILES for 2-phenacylpropanedinitrile is N#CC(C#N)CC(=O)c1ccccc1.
What is the InChIKey of 2-phenacylpropanedinitrile?
The InChIKey is BLBGMYNEAJGTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O/c12-7-9(8-13)6-11(14)10-4-2-1-3-5-10/h1-5,9H,6H2.
What are the key properties of 2-phenacylpropanedinitrile?
2-phenacylpropanedinitrile has a molecular weight of 184.20 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenacylpropanedinitrile is sourced from PubChem (CID 569469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).