2-acetyl-3-(2-hydroxyethylimino)butanenitrile

C8H12N2O2 — CID 139752202

IUPAC2-acetyl-3-(2-hydroxyethylimino)butanenitrile
SMILESCC(=O)C(C#N)/C(C)=N/CCO
InChIInChI=1S/C8H12N2O2/c1-6(10-3-4-11)8(5-9)7(2)12/h8,11H,3-4H2,1-2H3/b10-6+
InChIKeyQISKKHASXSMXBV-UXBLZVDNSA-N
MW168.20 g/mol
LogP0.17
Rot. Bonds4

About 2-acetyl-3-(2-hydroxyethylimino)butanenitrile

2-acetyl-3-(2-hydroxyethylimino)butanenitrile (PubChem CID 139752202) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 2-acetyl-3-(2-hydroxyethylimino)butanenitrile.

Molecular Properties

Compound Name2-acetyl-3-(2-hydroxyethylimino)butanenitrile
PubChem CID139752202
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name2-acetyl-3-(2-hydroxyethylimino)butanenitrile
SMILESCC(=O)C(C#N)/C(C)=N/CCO
InChIInChI=1S/C8H12N2O2/c1-6(10-3-4-11)8(5-9)7(2)12/h8,11H,3-4H2,1-2H3/b10-6+
InChIKeyQISKKHASXSMXBV-UXBLZVDNSA-N
XLogP0.17
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-Acetyl-3-propyliminobutanenitrile
CID 118001962
4-(2-Hydroxyethylimino)-3-methylpentan-2-one
CID 131227268
3-Ethyl-4-(2-hydroxyethylimino)pentan-2-one
CID 139752199

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-(2-hydroxyethylimino)butanenitrile?
The IUPAC name of 2-acetyl-3-(2-hydroxyethylimino)butanenitrile (CID 139752202) is 2-acetyl-3-(2-hydroxyethylimino)butanenitrile.
What is the SMILES notation for 2-acetyl-3-(2-hydroxyethylimino)butanenitrile?
The canonical SMILES for 2-acetyl-3-(2-hydroxyethylimino)butanenitrile is CC(=O)C(C#N)/C(C)=N/CCO.
What is the InChIKey of 2-acetyl-3-(2-hydroxyethylimino)butanenitrile?
The InChIKey is QISKKHASXSMXBV-UXBLZVDNSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-6(10-3-4-11)8(5-9)7(2)12/h8,11H,3-4H2,1-2H3/b10-6+.
What are the key properties of 2-acetyl-3-(2-hydroxyethylimino)butanenitrile?
2-acetyl-3-(2-hydroxyethylimino)butanenitrile has a molecular weight of 168.20 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-(2-hydroxyethylimino)butanenitrile is sourced from PubChem (CID 139752202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).