3,4,6-trihydroxy-5-oxohexanenitrile

C6H9NO4 — CID 85320707

IUPAC3,4,6-trihydroxy-5-oxohexanenitrile
SMILESN#CCC(O)C(O)C(=O)CO
InChIInChI=1S/C6H9NO4/c7-2-1-4(9)6(11)5(10)3-8/h4,6,8-9,11H,1,3H2
InChIKeyJZNLQQGTGIBCLH-UHFFFAOYSA-N
MW159.14 g/mol
LogP-1.82
Rot. Bonds4

About 3,4,6-trihydroxy-5-oxohexanenitrile

3,4,6-trihydroxy-5-oxohexanenitrile (PubChem CID 85320707) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is 3,4,6-trihydroxy-5-oxohexanenitrile.

Molecular Properties

Compound Name3,4,6-trihydroxy-5-oxohexanenitrile
PubChem CID85320707
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Name3,4,6-trihydroxy-5-oxohexanenitrile
SMILESN#CCC(O)C(O)C(=O)CO
InChIInChI=1S/C6H9NO4/c7-2-1-4(9)6(11)5(10)3-8/h4,6,8-9,11H,1,3H2
InChIKeyJZNLQQGTGIBCLH-UHFFFAOYSA-N
XLogP-1.82
TPSA101.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-1.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4,6-trihydroxy-5-oxohexanenitrile?
The IUPAC name of 3,4,6-trihydroxy-5-oxohexanenitrile (CID 85320707) is 3,4,6-trihydroxy-5-oxohexanenitrile.
What is the SMILES notation for 3,4,6-trihydroxy-5-oxohexanenitrile?
The canonical SMILES for 3,4,6-trihydroxy-5-oxohexanenitrile is N#CCC(O)C(O)C(=O)CO.
What is the InChIKey of 3,4,6-trihydroxy-5-oxohexanenitrile?
The InChIKey is JZNLQQGTGIBCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4/c7-2-1-4(9)6(11)5(10)3-8/h4,6,8-9,11H,1,3H2.
What are the key properties of 3,4,6-trihydroxy-5-oxohexanenitrile?
3,4,6-trihydroxy-5-oxohexanenitrile has a molecular weight of 159.14 g/mol, XLogP of -1.82, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trihydroxy-5-oxohexanenitrile is sourced from PubChem (CID 85320707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).