3,4-dioxo-2,5-diphenylhexanedinitrile

C18H12N2O2 — CID 25299

IUPAC3,4-dioxo-2,5-diphenylhexanedinitrile
SMILESN#CC(C(=O)C(=O)C(C#N)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H12N2O2/c19-11-15(13-7-3-1-4-8-13)17(21)18(22)16(12-20)14-9-5-2-6-10-14/h1-10,15-16H
InChIKeyWGUBEMUTFOZPGM-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.74
Rot. Bonds5

About 3,4-dioxo-2,5-diphenylhexanedinitrile

3,4-dioxo-2,5-diphenylhexanedinitrile (PubChem CID 25299) has the molecular formula C18H12N2O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 3,4-dioxo-2,5-diphenylhexanedinitrile.

Molecular Properties

Compound Name3,4-dioxo-2,5-diphenylhexanedinitrile
PubChem CID25299
Molecular FormulaC18H12N2O2
Molecular Weight288.31 g/mol
Exact Mass288.09
IUPAC Name3,4-dioxo-2,5-diphenylhexanedinitrile
SMILESN#CC(C(=O)C(=O)C(C#N)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H12N2O2/c19-11-15(13-7-3-1-4-8-13)17(21)18(22)16(12-20)14-9-5-2-6-10-14/h1-10,15-16H
InChIKeyWGUBEMUTFOZPGM-UHFFFAOYSA-N
XLogP2.74
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dioxo-2,5-diphenylhexanedinitrile?
The IUPAC name of 3,4-dioxo-2,5-diphenylhexanedinitrile (CID 25299) is 3,4-dioxo-2,5-diphenylhexanedinitrile.
What is the SMILES notation for 3,4-dioxo-2,5-diphenylhexanedinitrile?
The canonical SMILES for 3,4-dioxo-2,5-diphenylhexanedinitrile is N#CC(C(=O)C(=O)C(C#N)c1ccccc1)c1ccccc1.
What is the InChIKey of 3,4-dioxo-2,5-diphenylhexanedinitrile?
The InChIKey is WGUBEMUTFOZPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O2/c19-11-15(13-7-3-1-4-8-13)17(21)18(22)16(12-20)14-9-5-2-6-10-14/h1-10,15-16H.
What are the key properties of 3,4-dioxo-2,5-diphenylhexanedinitrile?
3,4-dioxo-2,5-diphenylhexanedinitrile has a molecular weight of 288.31 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dioxo-2,5-diphenylhexanedinitrile is sourced from PubChem (CID 25299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).