3,5-dioxohexanenitrile

C6H7NO2 — CID 14165401

IUPAC3,5-dioxohexanenitrile
SMILESCC(=O)CC(=O)CC#N
InChIInChI=1S/C6H7NO2/c1-5(8)4-6(9)2-3-7/h2,4H2,1H3
InChIKeyJXGITHNUJLZQOE-UHFFFAOYSA-N
MW125.13 g/mol
LogP0.45
Rot. Bonds3

About 3,5-dioxohexanenitrile

3,5-dioxohexanenitrile (PubChem CID 14165401) has the molecular formula C6H7NO2 and a molecular weight of 125.13 g/mol. Its IUPAC name is 3,5-dioxohexanenitrile.

Molecular Properties

Compound Name3,5-dioxohexanenitrile
PubChem CID14165401
Molecular FormulaC6H7NO2
Molecular Weight125.13 g/mol
Exact Mass125.05
IUPAC Name3,5-dioxohexanenitrile
SMILESCC(=O)CC(=O)CC#N
InChIInChI=1S/C6H7NO2/c1-5(8)4-6(9)2-3-7/h2,4H2,1H3
InChIKeyJXGITHNUJLZQOE-UHFFFAOYSA-N
XLogP0.45
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dioxohexanenitrile?
The IUPAC name of 3,5-dioxohexanenitrile (CID 14165401) is 3,5-dioxohexanenitrile.
What is the SMILES notation for 3,5-dioxohexanenitrile?
The canonical SMILES for 3,5-dioxohexanenitrile is CC(=O)CC(=O)CC#N.
What is the InChIKey of 3,5-dioxohexanenitrile?
The InChIKey is JXGITHNUJLZQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2/c1-5(8)4-6(9)2-3-7/h2,4H2,1H3.
What are the key properties of 3,5-dioxohexanenitrile?
3,5-dioxohexanenitrile has a molecular weight of 125.13 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dioxohexanenitrile is sourced from PubChem (CID 14165401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).