2-ethyl-3-oxobutanenitrile

C6H9NO — CID 14434846

IUPAC2-ethyl-3-oxobutanenitrile
SMILESCCC(C#N)C(C)=O
InChIInChI=1S/C6H9NO/c1-3-6(4-7)5(2)8/h6H,3H2,1-2H3
InChIKeyBNOSMUJYKYEPSR-UHFFFAOYSA-N
MW111.14 g/mol
LogP1.13
Rot. Bonds2

About 2-ethyl-3-oxobutanenitrile

2-ethyl-3-oxobutanenitrile (PubChem CID 14434846) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 2-ethyl-3-oxobutanenitrile.

Molecular Properties

Compound Name2-ethyl-3-oxobutanenitrile
PubChem CID14434846
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name2-ethyl-3-oxobutanenitrile
SMILESCCC(C#N)C(C)=O
InChIInChI=1S/C6H9NO/c1-3-6(4-7)5(2)8/h6H,3H2,1-2H3
InChIKeyBNOSMUJYKYEPSR-UHFFFAOYSA-N
XLogP1.13
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-3-oxobutanenitrile
CID 536905
4-Methyl-2-oxopentanenitrile
CID 534471
4-Methyl-3-oxopentanenitrile
CID 10129921
2-(2-Methylpropanoyl)propanedinitrile
CID 54004136
5-Methyl-3-oxohexanenitrile
CID 3032223
alpha-Methyl-beta-oxocyclopropanepropanenitrile
CID 18546934
4-Methyl-3-oxohexanenitrile
CID 18978024
4-Ethyl-3-oxohexanenitrile
CID 23505748
2-Acetyl-3-oxobutanenitrile
CID 422840
5-Cyano-2-hexanone
CID 12452022
2-Acetylpentanenitrile
CID 22281314
4-Methyl-5-oxohexanenitrile
CID 11564477

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-oxobutanenitrile?
The IUPAC name of 2-ethyl-3-oxobutanenitrile (CID 14434846) is 2-ethyl-3-oxobutanenitrile.
What is the SMILES notation for 2-ethyl-3-oxobutanenitrile?
The canonical SMILES for 2-ethyl-3-oxobutanenitrile is CCC(C#N)C(C)=O.
What is the InChIKey of 2-ethyl-3-oxobutanenitrile?
The InChIKey is BNOSMUJYKYEPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c1-3-6(4-7)5(2)8/h6H,3H2,1-2H3.
What are the key properties of 2-ethyl-3-oxobutanenitrile?
2-ethyl-3-oxobutanenitrile has a molecular weight of 111.14 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-oxobutanenitrile is sourced from PubChem (CID 14434846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).