5-ethynyl-2,3-dimethoxypyridine

C9H9NO2 — CID 58213389

IUPAC5-ethynyl-2,3-dimethoxypyridine
SMILESC#Cc1cnc(OC)c(OC)c1
InChIInChI=1S/C9H9NO2/c1-4-7-5-8(11-2)9(12-3)10-6-7/h1,5-6H,2-3H3
InChIKeyPQLMYMBZGKVUDS-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.08
Rot. Bonds2

About 5-ethynyl-2,3-dimethoxypyridine

5-ethynyl-2,3-dimethoxypyridine (PubChem CID 58213389) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 5-ethynyl-2,3-dimethoxypyridine.

Molecular Properties

Compound Name5-ethynyl-2,3-dimethoxypyridine
PubChem CID58213389
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name5-ethynyl-2,3-dimethoxypyridine
SMILESC#Cc1cnc(OC)c(OC)c1
InChIInChI=1S/C9H9NO2/c1-4-7-5-8(11-2)9(12-3)10-6-7/h1,5-6H,2-3H3
InChIKeyPQLMYMBZGKVUDS-UHFFFAOYSA-N
XLogP1.08
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2,3-dimethoxypyridine?
The IUPAC name of 5-ethynyl-2,3-dimethoxypyridine (CID 58213389) is 5-ethynyl-2,3-dimethoxypyridine.
What is the SMILES notation for 5-ethynyl-2,3-dimethoxypyridine?
The canonical SMILES for 5-ethynyl-2,3-dimethoxypyridine is C#Cc1cnc(OC)c(OC)c1.
What is the InChIKey of 5-ethynyl-2,3-dimethoxypyridine?
The InChIKey is PQLMYMBZGKVUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-4-7-5-8(11-2)9(12-3)10-6-7/h1,5-6H,2-3H3.
What are the key properties of 5-ethynyl-2,3-dimethoxypyridine?
5-ethynyl-2,3-dimethoxypyridine has a molecular weight of 163.18 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2,3-dimethoxypyridine is sourced from PubChem (CID 58213389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).