2,2-dimethylpropanenitrile;2-methylpropanal

C9H17NO — CID 158761083

IUPAC2,2-dimethylpropanenitrile;2-methylpropanal
SMILESCC(C)(C)C#N.CC(C)C=O
InChIInChI=1S/C5H9N.C4H8O/c1-5(2,3)4-6;1-4(2)3-5/h1-3H3;3-4H,1-2H3
InChIKeyIORGNXVHJTZLPK-UHFFFAOYSA-N
MW155.24 g/mol
LogP2.40
Rot. Bonds1

About 2,2-dimethylpropanenitrile;2-methylpropanal

2,2-dimethylpropanenitrile;2-methylpropanal (PubChem CID 158761083) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 2,2-dimethylpropanenitrile;2-methylpropanal.

Molecular Properties

Compound Name2,2-dimethylpropanenitrile;2-methylpropanal
PubChem CID158761083
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name2,2-dimethylpropanenitrile;2-methylpropanal
SMILESCC(C)(C)C#N.CC(C)C=O
InChIInChI=1S/C5H9N.C4H8O/c1-5(2,3)4-6;1-4(2)3-5/h1-3H3;3-4H,1-2H3
InChIKeyIORGNXVHJTZLPK-UHFFFAOYSA-N
XLogP2.40
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2-dimethylpropanenitrile;2-methylpropanal 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 2,2-dimethylpropanenitrile;2-methylpropanal?
The IUPAC name of 2,2-dimethylpropanenitrile;2-methylpropanal (CID 158761083) is 2,2-dimethylpropanenitrile;2-methylpropanal.
What is the SMILES notation for 2,2-dimethylpropanenitrile;2-methylpropanal?
The canonical SMILES for 2,2-dimethylpropanenitrile;2-methylpropanal is CC(C)(C)C#N.CC(C)C=O.
What is the InChIKey of 2,2-dimethylpropanenitrile;2-methylpropanal?
The InChIKey is IORGNXVHJTZLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N.C4H8O/c1-5(2,3)4-6;1-4(2)3-5/h1-3H3;3-4H,1-2H3.
What are the key properties of 2,2-dimethylpropanenitrile;2-methylpropanal?
2,2-dimethylpropanenitrile;2-methylpropanal has a molecular weight of 155.24 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanenitrile;2-methylpropanal is sourced from PubChem (CID 158761083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).