2,2-dimethyl-4-oxobutanenitrile

C6H9NO — CID 2763080

IUPAC2,2-dimethyl-4-oxobutanenitrile
SMILESCC(C)(C#N)CC=O
InChIInChI=1S/C6H9NO/c1-6(2,5-7)3-4-8/h4H,3H2,1-2H3
InChIKeyLZDOLLMSOPKBIE-UHFFFAOYSA-N
MW111.14 g/mol
LogP1.13
Rot. Bonds2

About 2,2-dimethyl-4-oxobutanenitrile

2,2-dimethyl-4-oxobutanenitrile (PubChem CID 2763080) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 2,2-dimethyl-4-oxobutanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-oxobutanenitrile
PubChem CID2763080
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name2,2-dimethyl-4-oxobutanenitrile
SMILESCC(C)(C#N)CC=O
InChIInChI=1S/C6H9NO/c1-6(2,5-7)3-4-8/h4H,3H2,1-2H3
InChIKeyLZDOLLMSOPKBIE-UHFFFAOYSA-N
XLogP1.13
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-oxobutanenitrile?
The IUPAC name of 2,2-dimethyl-4-oxobutanenitrile (CID 2763080) is 2,2-dimethyl-4-oxobutanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-oxobutanenitrile?
The canonical SMILES for 2,2-dimethyl-4-oxobutanenitrile is CC(C)(C#N)CC=O.
What is the InChIKey of 2,2-dimethyl-4-oxobutanenitrile?
The InChIKey is LZDOLLMSOPKBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c1-6(2,5-7)3-4-8/h4H,3H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-oxobutanenitrile?
2,2-dimethyl-4-oxobutanenitrile has a molecular weight of 111.14 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-oxobutanenitrile is sourced from PubChem (CID 2763080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).