1,2,3,6-tetrahydropyridin-5-ylmethanediol

C6H11NO2 — CID 5231810

IUPAC1,2,3,6-tetrahydropyridin-5-ylmethanediol
SMILESOC(O)C1=CCCNC1
InChIInChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h2,6-9H,1,3-4H2
InChIKeyOYKWNVCBQVWNAI-UHFFFAOYSA-N
MW129.16 g/mol
LogP-0.78
Rot. Bonds1

About 1,2,3,6-tetrahydropyridin-5-ylmethanediol

1,2,3,6-tetrahydropyridin-5-ylmethanediol (PubChem CID 5231810) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 1,2,3,6-tetrahydropyridin-5-ylmethanediol.

Molecular Properties

Compound Name1,2,3,6-tetrahydropyridin-5-ylmethanediol
PubChem CID5231810
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name1,2,3,6-tetrahydropyridin-5-ylmethanediol
SMILESOC(O)C1=CCCNC1
InChIInChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h2,6-9H,1,3-4H2
InChIKeyOYKWNVCBQVWNAI-UHFFFAOYSA-N
XLogP-0.78
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,6-tetrahydropyridin-5-ylmethanediol?
The IUPAC name of 1,2,3,6-tetrahydropyridin-5-ylmethanediol (CID 5231810) is 1,2,3,6-tetrahydropyridin-5-ylmethanediol.
What is the SMILES notation for 1,2,3,6-tetrahydropyridin-5-ylmethanediol?
The canonical SMILES for 1,2,3,6-tetrahydropyridin-5-ylmethanediol is OC(O)C1=CCCNC1.
What is the InChIKey of 1,2,3,6-tetrahydropyridin-5-ylmethanediol?
The InChIKey is OYKWNVCBQVWNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h2,6-9H,1,3-4H2.
What are the key properties of 1,2,3,6-tetrahydropyridin-5-ylmethanediol?
1,2,3,6-tetrahydropyridin-5-ylmethanediol has a molecular weight of 129.16 g/mol, XLogP of -0.78, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,6-tetrahydropyridin-5-ylmethanediol is sourced from PubChem (CID 5231810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).