2-(3-methylbutyl)-2-[(E)-3-oxobut-1-enyl]propanedinitrile

C12H16N2O — CID 11084951

IUPAC2-(3-methylbutyl)-2-[(E)-3-oxobut-1-enyl]propanedinitrile
SMILESCC(=O)/C=C/C(C#N)(C#N)CCC(C)C
InChIInChI=1S/C12H16N2O/c1-10(2)4-6-12(8-13,9-14)7-5-11(3)15/h5,7,10H,4,6H2,1-3H3/b7-5+
InChIKeyQTFKTKHVIUMWPM-FNORWQNLSA-N
MW204.27 g/mol
LogP2.60
Rot. Bonds5

About 2-(3-methylbutyl)-2-[(E)-3-oxobut-1-enyl]propanedinitrile

2-(3-methylbutyl)-2-[(E)-3-oxobut-1-enyl]propanedinitrile (PubChem CID 11084951) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-(3-methylbutyl)-2-[(E)-3-oxobut-1-enyl]propanedinitrile.

Molecular Properties

Compound Name2-(3-methylbutyl)-2-[(E)-3-oxobut-1-enyl]propanedinitrile
PubChem CID11084951
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name2-(3-methylbutyl)-2-[(E)-3-oxobut-1-enyl]propanedinitrile
SMILESCC(=O)/C=C/C(C#N)(C#N)CCC(C)C
InChIInChI=1S/C12H16N2O/c1-10(2)4-6-12(8-13,9-14)7-5-11(3)15/h5,7,10H,4,6H2,1-3H3/b7-5+
InChIKeyQTFKTKHVIUMWPM-FNORWQNLSA-N
XLogP2.60
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-2-[(E)-3-oxobut-1-enyl]propanedinitrile?
The IUPAC name of 2-(3-methylbutyl)-2-[(E)-3-oxobut-1-enyl]propanedinitrile (CID 11084951) is 2-(3-methylbutyl)-2-[(E)-3-oxobut-1-enyl]propanedinitrile.
What is the SMILES notation for 2-(3-methylbutyl)-2-[(E)-3-oxobut-1-enyl]propanedinitrile?
The canonical SMILES for 2-(3-methylbutyl)-2-[(E)-3-oxobut-1-enyl]propanedinitrile is CC(=O)/C=C/C(C#N)(C#N)CCC(C)C.
What is the InChIKey of 2-(3-methylbutyl)-2-[(E)-3-oxobut-1-enyl]propanedinitrile?
The InChIKey is QTFKTKHVIUMWPM-FNORWQNLSA-N. The full InChI is InChI=1S/C12H16N2O/c1-10(2)4-6-12(8-13,9-14)7-5-11(3)15/h5,7,10H,4,6H2,1-3H3/b7-5+.
What are the key properties of 2-(3-methylbutyl)-2-[(E)-3-oxobut-1-enyl]propanedinitrile?
2-(3-methylbutyl)-2-[(E)-3-oxobut-1-enyl]propanedinitrile has a molecular weight of 204.27 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-2-[(E)-3-oxobut-1-enyl]propanedinitrile is sourced from PubChem (CID 11084951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).