4,5-dihydroxy-1,4,5-trimethylpiperidine-3-carbonitrile

C9H16N2O2 — CID 12643595

IUPAC4,5-dihydroxy-1,4,5-trimethylpiperidine-3-carbonitrile
SMILESCN1CC(C#N)C(C)(O)C(C)(O)C1
InChIInChI=1S/C9H16N2O2/c1-8(12)6-11(3)5-7(4-10)9(8,2)13/h7,12-13H,5-6H2,1-3H3
InChIKeyHKIKSEXLKDCDQR-UHFFFAOYSA-N
MW184.24 g/mol
LogP-0.43
Rot. Bonds

About 4,5-dihydroxy-1,4,5-trimethylpiperidine-3-carbonitrile

4,5-dihydroxy-1,4,5-trimethylpiperidine-3-carbonitrile (PubChem CID 12643595) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 4,5-dihydroxy-1,4,5-trimethylpiperidine-3-carbonitrile.

Molecular Properties

Compound Name4,5-dihydroxy-1,4,5-trimethylpiperidine-3-carbonitrile
PubChem CID12643595
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name4,5-dihydroxy-1,4,5-trimethylpiperidine-3-carbonitrile
SMILESCN1CC(C#N)C(C)(O)C(C)(O)C1
InChIInChI=1S/C9H16N2O2/c1-8(12)6-11(3)5-7(4-10)9(8,2)13/h7,12-13H,5-6H2,1-3H3
InChIKeyHKIKSEXLKDCDQR-UHFFFAOYSA-N
XLogP-0.43
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4,5-dihydroxy-1,4,5-trimethylpiperidine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-1,4,5-trimethylpiperidine-3-carbonitrile?
The IUPAC name of 4,5-dihydroxy-1,4,5-trimethylpiperidine-3-carbonitrile (CID 12643595) is 4,5-dihydroxy-1,4,5-trimethylpiperidine-3-carbonitrile.
What is the SMILES notation for 4,5-dihydroxy-1,4,5-trimethylpiperidine-3-carbonitrile?
The canonical SMILES for 4,5-dihydroxy-1,4,5-trimethylpiperidine-3-carbonitrile is CN1CC(C#N)C(C)(O)C(C)(O)C1.
What is the InChIKey of 4,5-dihydroxy-1,4,5-trimethylpiperidine-3-carbonitrile?
The InChIKey is HKIKSEXLKDCDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-8(12)6-11(3)5-7(4-10)9(8,2)13/h7,12-13H,5-6H2,1-3H3.
What are the key properties of 4,5-dihydroxy-1,4,5-trimethylpiperidine-3-carbonitrile?
4,5-dihydroxy-1,4,5-trimethylpiperidine-3-carbonitrile has a molecular weight of 184.24 g/mol, XLogP of -0.43, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-1,4,5-trimethylpiperidine-3-carbonitrile is sourced from PubChem (CID 12643595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).