2-(3-butyliminocyclohexen-1-yl)-3-oxobutanenitrile

C14H20N2O — CID 123203577

IUPAC2-(3-butyliminocyclohexen-1-yl)-3-oxobutanenitrile
SMILESCCCC/N=C1/C=C(C(C#N)C(C)=O)CCC1
InChIInChI=1S/C14H20N2O/c1-3-4-8-16-13-7-5-6-12(9-13)14(10-15)11(2)17/h9,14H,3-8H2,1-2H3/b16-13+
InChIKeyZBASLULEKUHRDP-DTQAZKPQSA-N
MW232.33 g/mol
LogP3.07
Rot. Bonds5

About 2-(3-butyliminocyclohexen-1-yl)-3-oxobutanenitrile

2-(3-butyliminocyclohexen-1-yl)-3-oxobutanenitrile (PubChem CID 123203577) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 2-(3-butyliminocyclohexen-1-yl)-3-oxobutanenitrile.

Molecular Properties

Compound Name2-(3-butyliminocyclohexen-1-yl)-3-oxobutanenitrile
PubChem CID123203577
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name2-(3-butyliminocyclohexen-1-yl)-3-oxobutanenitrile
SMILESCCCC/N=C1/C=C(C(C#N)C(C)=O)CCC1
InChIInChI=1S/C14H20N2O/c1-3-4-8-16-13-7-5-6-12(9-13)14(10-15)11(2)17/h9,14H,3-8H2,1-2H3/b16-13+
InChIKeyZBASLULEKUHRDP-DTQAZKPQSA-N
XLogP3.07
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-butyliminocyclohexen-1-yl)-3-oxobutanenitrile?
The IUPAC name of 2-(3-butyliminocyclohexen-1-yl)-3-oxobutanenitrile (CID 123203577) is 2-(3-butyliminocyclohexen-1-yl)-3-oxobutanenitrile.
What is the SMILES notation for 2-(3-butyliminocyclohexen-1-yl)-3-oxobutanenitrile?
The canonical SMILES for 2-(3-butyliminocyclohexen-1-yl)-3-oxobutanenitrile is CCCC/N=C1/C=C(C(C#N)C(C)=O)CCC1.
What is the InChIKey of 2-(3-butyliminocyclohexen-1-yl)-3-oxobutanenitrile?
The InChIKey is ZBASLULEKUHRDP-DTQAZKPQSA-N. The full InChI is InChI=1S/C14H20N2O/c1-3-4-8-16-13-7-5-6-12(9-13)14(10-15)11(2)17/h9,14H,3-8H2,1-2H3/b16-13+.
What are the key properties of 2-(3-butyliminocyclohexen-1-yl)-3-oxobutanenitrile?
2-(3-butyliminocyclohexen-1-yl)-3-oxobutanenitrile has a molecular weight of 232.33 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyliminocyclohexen-1-yl)-3-oxobutanenitrile is sourced from PubChem (CID 123203577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).