3,3-dimethylbutanoyl cyanide

C7H11NO — CID 54131590

IUPAC3,3-dimethylbutanoyl cyanide
SMILESCC(C)(C)CC(=O)C#N
InChIInChI=1S/C7H11NO/c1-7(2,3)4-6(9)5-8/h4H2,1-3H3
InChIKeyNUTFFLDVSHIZBL-UHFFFAOYSA-N
MW125.17 g/mol
LogP1.52
Rot. Bonds1

About 3,3-dimethylbutanoyl cyanide

3,3-dimethylbutanoyl cyanide (PubChem CID 54131590) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 3,3-dimethylbutanoyl cyanide.

Molecular Properties

Compound Name3,3-dimethylbutanoyl cyanide
PubChem CID54131590
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name3,3-dimethylbutanoyl cyanide
SMILESCC(C)(C)CC(=O)C#N
InChIInChI=1S/C7H11NO/c1-7(2,3)4-6(9)5-8/h4H2,1-3H3
InChIKeyNUTFFLDVSHIZBL-UHFFFAOYSA-N
XLogP1.52
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3-dimethylbutanoyl cyanide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutanoyl cyanide?
The IUPAC name of 3,3-dimethylbutanoyl cyanide (CID 54131590) is 3,3-dimethylbutanoyl cyanide.
What is the SMILES notation for 3,3-dimethylbutanoyl cyanide?
The canonical SMILES for 3,3-dimethylbutanoyl cyanide is CC(C)(C)CC(=O)C#N.
What is the InChIKey of 3,3-dimethylbutanoyl cyanide?
The InChIKey is NUTFFLDVSHIZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-7(2,3)4-6(9)5-8/h4H2,1-3H3.
What are the key properties of 3,3-dimethylbutanoyl cyanide?
3,3-dimethylbutanoyl cyanide has a molecular weight of 125.17 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutanoyl cyanide is sourced from PubChem (CID 54131590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).