2,2-dimethyl-4-oxopentanenitrile

C7H11NO — CID 12647059

IUPAC2,2-dimethyl-4-oxopentanenitrile
SMILESCC(=O)CC(C)(C)C#N
InChIInChI=1S/C7H11NO/c1-6(9)4-7(2,3)5-8/h4H2,1-3H3
InChIKeyXHJHGJBVGBKYJD-UHFFFAOYSA-N
MW125.17 g/mol
LogP1.52
Rot. Bonds2

About 2,2-dimethyl-4-oxopentanenitrile

2,2-dimethyl-4-oxopentanenitrile (PubChem CID 12647059) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 2,2-dimethyl-4-oxopentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-oxopentanenitrile
PubChem CID12647059
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name2,2-dimethyl-4-oxopentanenitrile
SMILESCC(=O)CC(C)(C)C#N
InChIInChI=1S/C7H11NO/c1-6(9)4-7(2,3)5-8/h4H2,1-3H3
InChIKeyXHJHGJBVGBKYJD-UHFFFAOYSA-N
XLogP1.52
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-oxopentanenitrile?
The IUPAC name of 2,2-dimethyl-4-oxopentanenitrile (CID 12647059) is 2,2-dimethyl-4-oxopentanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-oxopentanenitrile?
The canonical SMILES for 2,2-dimethyl-4-oxopentanenitrile is CC(=O)CC(C)(C)C#N.
What is the InChIKey of 2,2-dimethyl-4-oxopentanenitrile?
The InChIKey is XHJHGJBVGBKYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-6(9)4-7(2,3)5-8/h4H2,1-3H3.
What are the key properties of 2,2-dimethyl-4-oxopentanenitrile?
2,2-dimethyl-4-oxopentanenitrile has a molecular weight of 125.17 g/mol, XLogP of 1.52, 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-oxopentanenitrile is sourced from PubChem (CID 12647059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).