4-hydroxy-1,2,5-trimethylpiperidine-4-carbonitrile

C9H16N2O — CID 592666

IUPAC4-hydroxy-1,2,5-trimethylpiperidine-4-carbonitrile
SMILESCC1CC(O)(C#N)C(C)CN1C
InChIInChI=1S/C9H16N2O/c1-7-5-11(3)8(2)4-9(7,12)6-10/h7-8,12H,4-5H2,1-3H3
InChIKeyJYZKVJLQFGCECG-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.60
Rot. Bonds

About 4-hydroxy-1,2,5-trimethylpiperidine-4-carbonitrile

4-hydroxy-1,2,5-trimethylpiperidine-4-carbonitrile (PubChem CID 592666) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 4-hydroxy-1,2,5-trimethylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name4-hydroxy-1,2,5-trimethylpiperidine-4-carbonitrile
PubChem CID592666
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name4-hydroxy-1,2,5-trimethylpiperidine-4-carbonitrile
SMILESCC1CC(O)(C#N)C(C)CN1C
InChIInChI=1S/C9H16N2O/c1-7-5-11(3)8(2)4-9(7,12)6-10/h7-8,12H,4-5H2,1-3H3
InChIKeyJYZKVJLQFGCECG-UHFFFAOYSA-N
XLogP0.60
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1,2,5-trimethylpiperidine-4-carbonitrile?
The IUPAC name of 4-hydroxy-1,2,5-trimethylpiperidine-4-carbonitrile (CID 592666) is 4-hydroxy-1,2,5-trimethylpiperidine-4-carbonitrile.
What is the SMILES notation for 4-hydroxy-1,2,5-trimethylpiperidine-4-carbonitrile?
The canonical SMILES for 4-hydroxy-1,2,5-trimethylpiperidine-4-carbonitrile is CC1CC(O)(C#N)C(C)CN1C.
What is the InChIKey of 4-hydroxy-1,2,5-trimethylpiperidine-4-carbonitrile?
The InChIKey is JYZKVJLQFGCECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-7-5-11(3)8(2)4-9(7,12)6-10/h7-8,12H,4-5H2,1-3H3.
What are the key properties of 4-hydroxy-1,2,5-trimethylpiperidine-4-carbonitrile?
4-hydroxy-1,2,5-trimethylpiperidine-4-carbonitrile has a molecular weight of 168.24 g/mol, XLogP of 0.60, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1,2,5-trimethylpiperidine-4-carbonitrile is sourced from PubChem (CID 592666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).