2-ethyl-2-methyl-4-oxobutanenitrile

C7H11NO — CID 130024635

IUPAC2-ethyl-2-methyl-4-oxobutanenitrile
SMILESCCC(C)(C#N)CC=O
InChIInChI=1S/C7H11NO/c1-3-7(2,6-8)4-5-9/h5H,3-4H2,1-2H3
InChIKeyXGEUTMLZVGWUBD-UHFFFAOYSA-N
MW125.17 g/mol
LogP1.52
Rot. Bonds3

About 2-ethyl-2-methyl-4-oxobutanenitrile

2-ethyl-2-methyl-4-oxobutanenitrile (PubChem CID 130024635) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 2-ethyl-2-methyl-4-oxobutanenitrile.

Molecular Properties

Compound Name2-ethyl-2-methyl-4-oxobutanenitrile
PubChem CID130024635
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name2-ethyl-2-methyl-4-oxobutanenitrile
SMILESCCC(C)(C#N)CC=O
InChIInChI=1S/C7H11NO/c1-3-7(2,6-8)4-5-9/h5H,3-4H2,1-2H3
InChIKeyXGEUTMLZVGWUBD-UHFFFAOYSA-N
XLogP1.52
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-Formyl-4-methylvaleronitrile
CID 80231
4-Ethyl-4-formylhexanenitrile
CID 76248
2,2-Dimethyl-4-oxobutanenitrile
CID 2763080
2-(1-Formylcyclopropyl)acetonitrile
CID 22978371
2-Formyl-4-methylpentanenitrile
CID 61647518
2,2-Dimethyl-5-oxopentanenitrile
CID 81761428
2-Ethyl-2-formylbutanenitrile
CID 139022808
1-(2-Oxoethyl)cyclopropane-1-carbonitrile
CID 144998307
2-Ethyl-4,4-difluoro-2-formylbutanenitrile
CID 167162836
2-Formyl-2-methylglutaronitrile
CID 12922793
(4R)-4-formylhexanenitrile
CID 134862093
2-Methyl-2-(3-oxopropyl)propanedinitrile
CID 135080362

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-methyl-4-oxobutanenitrile?
The IUPAC name of 2-ethyl-2-methyl-4-oxobutanenitrile (CID 130024635) is 2-ethyl-2-methyl-4-oxobutanenitrile.
What is the SMILES notation for 2-ethyl-2-methyl-4-oxobutanenitrile?
The canonical SMILES for 2-ethyl-2-methyl-4-oxobutanenitrile is CCC(C)(C#N)CC=O.
What is the InChIKey of 2-ethyl-2-methyl-4-oxobutanenitrile?
The InChIKey is XGEUTMLZVGWUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-3-7(2,6-8)4-5-9/h5H,3-4H2,1-2H3.
What are the key properties of 2-ethyl-2-methyl-4-oxobutanenitrile?
2-ethyl-2-methyl-4-oxobutanenitrile has a molecular weight of 125.17 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-methyl-4-oxobutanenitrile is sourced from PubChem (CID 130024635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).