2-acetyl-3-propyliminobutanenitrile

C9H14N2O — CID 118001962

IUPAC2-acetyl-3-propyliminobutanenitrile
SMILESCCC/N=C(\C)C(C#N)C(C)=O
InChIInChI=1S/C9H14N2O/c1-4-5-11-7(2)9(6-10)8(3)12/h9H,4-5H2,1-3H3/b11-7+
InChIKeySPXKRHBRMKBGOQ-YRNVUSSQSA-N
MW166.22 g/mol
LogP1.59
Rot. Bonds4

About 2-acetyl-3-propyliminobutanenitrile

2-acetyl-3-propyliminobutanenitrile (PubChem CID 118001962) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-acetyl-3-propyliminobutanenitrile.

Molecular Properties

Compound Name2-acetyl-3-propyliminobutanenitrile
PubChem CID118001962
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name2-acetyl-3-propyliminobutanenitrile
SMILESCCC/N=C(\C)C(C#N)C(C)=O
InChIInChI=1S/C9H14N2O/c1-4-5-11-7(2)9(6-10)8(3)12/h9H,4-5H2,1-3H3/b11-7+
InChIKeySPXKRHBRMKBGOQ-YRNVUSSQSA-N
XLogP1.59
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-propyliminobutanenitrile?
The IUPAC name of 2-acetyl-3-propyliminobutanenitrile (CID 118001962) is 2-acetyl-3-propyliminobutanenitrile.
What is the SMILES notation for 2-acetyl-3-propyliminobutanenitrile?
The canonical SMILES for 2-acetyl-3-propyliminobutanenitrile is CCC/N=C(\C)C(C#N)C(C)=O.
What is the InChIKey of 2-acetyl-3-propyliminobutanenitrile?
The InChIKey is SPXKRHBRMKBGOQ-YRNVUSSQSA-N. The full InChI is InChI=1S/C9H14N2O/c1-4-5-11-7(2)9(6-10)8(3)12/h9H,4-5H2,1-3H3/b11-7+.
What are the key properties of 2-acetyl-3-propyliminobutanenitrile?
2-acetyl-3-propyliminobutanenitrile has a molecular weight of 166.22 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-propyliminobutanenitrile is sourced from PubChem (CID 118001962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).