2-tert-butyl-6-ethynyl-5-iodo-3,4-dimethoxypyridine

C13H16INO2 — CID 71480751

IUPAC2-tert-butyl-6-ethynyl-5-iodo-3,4-dimethoxypyridine
SMILESC#Cc1nc(C(C)(C)C)c(OC)c(OC)c1I
InChIInChI=1S/C13H16INO2/c1-7-8-9(14)10(16-5)11(17-6)12(15-8)13(2,3)4/h1H,2-6H3
InChIKeyODXIQKMWOYMLNK-UHFFFAOYSA-N
MW345.18 g/mol
LogP2.98
Rot. Bonds2

About 2-tert-butyl-6-ethynyl-5-iodo-3,4-dimethoxypyridine

2-tert-butyl-6-ethynyl-5-iodo-3,4-dimethoxypyridine (PubChem CID 71480751) has the molecular formula C13H16INO2 and a molecular weight of 345.18 g/mol. Its IUPAC name is 2-tert-butyl-6-ethynyl-5-iodo-3,4-dimethoxypyridine.

Molecular Properties

Compound Name2-tert-butyl-6-ethynyl-5-iodo-3,4-dimethoxypyridine
PubChem CID71480751
Molecular FormulaC13H16INO2
Molecular Weight345.18 g/mol
Exact Mass345.02
IUPAC Name2-tert-butyl-6-ethynyl-5-iodo-3,4-dimethoxypyridine
SMILESC#Cc1nc(C(C)(C)C)c(OC)c(OC)c1I
InChIInChI=1S/C13H16INO2/c1-7-8-9(14)10(16-5)11(17-6)12(15-8)13(2,3)4/h1H,2-6H3
InChIKeyODXIQKMWOYMLNK-UHFFFAOYSA-N
XLogP2.98
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-ethynyl-5-iodo-3,4-dimethoxypyridine?
The IUPAC name of 2-tert-butyl-6-ethynyl-5-iodo-3,4-dimethoxypyridine (CID 71480751) is 2-tert-butyl-6-ethynyl-5-iodo-3,4-dimethoxypyridine.
What is the SMILES notation for 2-tert-butyl-6-ethynyl-5-iodo-3,4-dimethoxypyridine?
The canonical SMILES for 2-tert-butyl-6-ethynyl-5-iodo-3,4-dimethoxypyridine is C#Cc1nc(C(C)(C)C)c(OC)c(OC)c1I.
What is the InChIKey of 2-tert-butyl-6-ethynyl-5-iodo-3,4-dimethoxypyridine?
The InChIKey is ODXIQKMWOYMLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO2/c1-7-8-9(14)10(16-5)11(17-6)12(15-8)13(2,3)4/h1H,2-6H3.
What are the key properties of 2-tert-butyl-6-ethynyl-5-iodo-3,4-dimethoxypyridine?
2-tert-butyl-6-ethynyl-5-iodo-3,4-dimethoxypyridine has a molecular weight of 345.18 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-ethynyl-5-iodo-3,4-dimethoxypyridine is sourced from PubChem (CID 71480751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).