2,2-dimethyl-3-oxopropanenitrile

C5H7NO — CID 10964418

IUPAC2,2-dimethyl-3-oxopropanenitrile
SMILESCC(C)(C#N)C=O
InChIInChI=1S/C5H7NO/c1-5(2,3-6)4-7/h4H,1-2H3
InChIKeyJQKZAENSKMVRLS-UHFFFAOYSA-N
MW97.12 g/mol
LogP0.74
Rot. Bonds1

About 2,2-dimethyl-3-oxopropanenitrile

2,2-dimethyl-3-oxopropanenitrile (PubChem CID 10964418) has the molecular formula C5H7NO and a molecular weight of 97.12 g/mol. Its IUPAC name is 2,2-dimethyl-3-oxopropanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-3-oxopropanenitrile
PubChem CID10964418
Molecular FormulaC5H7NO
Molecular Weight97.12 g/mol
Exact Mass97.05
IUPAC Name2,2-dimethyl-3-oxopropanenitrile
SMILESCC(C)(C#N)C=O
InChIInChI=1S/C5H7NO/c1-5(2,3-6)4-7/h4H,1-2H3
InChIKeyJQKZAENSKMVRLS-UHFFFAOYSA-N
XLogP0.74
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.12
LogP ≤ 50.74
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-3-oxopropanenitrile?
The IUPAC name of 2,2-dimethyl-3-oxopropanenitrile (CID 10964418) is 2,2-dimethyl-3-oxopropanenitrile.
What is the SMILES notation for 2,2-dimethyl-3-oxopropanenitrile?
The canonical SMILES for 2,2-dimethyl-3-oxopropanenitrile is CC(C)(C#N)C=O.
What is the InChIKey of 2,2-dimethyl-3-oxopropanenitrile?
The InChIKey is JQKZAENSKMVRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO/c1-5(2,3-6)4-7/h4H,1-2H3.
What are the key properties of 2,2-dimethyl-3-oxopropanenitrile?
2,2-dimethyl-3-oxopropanenitrile has a molecular weight of 97.12 g/mol, XLogP of 0.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-oxopropanenitrile is sourced from PubChem (CID 10964418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).