2-(2-methylpropanoyl)propanedinitrile

C7H8N2O — CID 54004136

IUPAC2-(2-methylpropanoyl)propanedinitrile
SMILESCC(C)C(=O)C(C#N)C#N
InChIInChI=1S/C7H8N2O/c1-5(2)7(10)6(3-8)4-9/h5-6H,1-2H3
InChIKeyKNQQKUWTZTVZPP-UHFFFAOYSA-N
MW136.15 g/mol
LogP0.87
Rot. Bonds2

About 2-(2-methylpropanoyl)propanedinitrile

2-(2-methylpropanoyl)propanedinitrile (PubChem CID 54004136) has the molecular formula C7H8N2O and a molecular weight of 136.15 g/mol. Its IUPAC name is 2-(2-methylpropanoyl)propanedinitrile.

Molecular Properties

Compound Name2-(2-methylpropanoyl)propanedinitrile
PubChem CID54004136
Molecular FormulaC7H8N2O
Molecular Weight136.15 g/mol
Exact Mass136.06
IUPAC Name2-(2-methylpropanoyl)propanedinitrile
SMILESCC(C)C(=O)C(C#N)C#N
InChIInChI=1S/C7H8N2O/c1-5(2)7(10)6(3-8)4-9/h5-6H,1-2H3
InChIKeyKNQQKUWTZTVZPP-UHFFFAOYSA-N
XLogP0.87
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropanoyl)propanedinitrile?
The IUPAC name of 2-(2-methylpropanoyl)propanedinitrile (CID 54004136) is 2-(2-methylpropanoyl)propanedinitrile.
What is the SMILES notation for 2-(2-methylpropanoyl)propanedinitrile?
The canonical SMILES for 2-(2-methylpropanoyl)propanedinitrile is CC(C)C(=O)C(C#N)C#N.
What is the InChIKey of 2-(2-methylpropanoyl)propanedinitrile?
The InChIKey is KNQQKUWTZTVZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O/c1-5(2)7(10)6(3-8)4-9/h5-6H,1-2H3.
What are the key properties of 2-(2-methylpropanoyl)propanedinitrile?
2-(2-methylpropanoyl)propanedinitrile has a molecular weight of 136.15 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropanoyl)propanedinitrile is sourced from PubChem (CID 54004136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).