2-tert-butyl-6-ethynyl-3-methoxy-1H-pyridin-4-one

C12H15NO2 — CID 71480745

IUPAC2-tert-butyl-6-ethynyl-3-methoxy-1H-pyridin-4-one
SMILESC#Cc1cc(=O)c(OC)c(C(C)(C)C)[nH]1
InChIInChI=1S/C12H15NO2/c1-6-8-7-9(14)10(15-5)11(13-8)12(2,3)4/h1,7H,2-5H3,(H,13,14)
InChIKeyOFFLRZOIVKIULJ-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.66
Rot. Bonds1

About 2-tert-butyl-6-ethynyl-3-methoxy-1H-pyridin-4-one

2-tert-butyl-6-ethynyl-3-methoxy-1H-pyridin-4-one (PubChem CID 71480745) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-tert-butyl-6-ethynyl-3-methoxy-1H-pyridin-4-one.

Molecular Properties

Compound Name2-tert-butyl-6-ethynyl-3-methoxy-1H-pyridin-4-one
PubChem CID71480745
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name2-tert-butyl-6-ethynyl-3-methoxy-1H-pyridin-4-one
SMILESC#Cc1cc(=O)c(OC)c(C(C)(C)C)[nH]1
InChIInChI=1S/C12H15NO2/c1-6-8-7-9(14)10(15-5)11(13-8)12(2,3)4/h1,7H,2-5H3,(H,13,14)
InChIKeyOFFLRZOIVKIULJ-UHFFFAOYSA-N
XLogP1.66
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-tert-butyl-6-ethynyl-3-methoxy-1H-pyridin-4-one?
The IUPAC name of 2-tert-butyl-6-ethynyl-3-methoxy-1H-pyridin-4-one (CID 71480745) is 2-tert-butyl-6-ethynyl-3-methoxy-1H-pyridin-4-one.
What is the SMILES notation for 2-tert-butyl-6-ethynyl-3-methoxy-1H-pyridin-4-one?
The canonical SMILES for 2-tert-butyl-6-ethynyl-3-methoxy-1H-pyridin-4-one is C#Cc1cc(=O)c(OC)c(C(C)(C)C)[nH]1.
What is the InChIKey of 2-tert-butyl-6-ethynyl-3-methoxy-1H-pyridin-4-one?
The InChIKey is OFFLRZOIVKIULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-6-8-7-9(14)10(15-5)11(13-8)12(2,3)4/h1,7H,2-5H3,(H,13,14).
What are the key properties of 2-tert-butyl-6-ethynyl-3-methoxy-1H-pyridin-4-one?
2-tert-butyl-6-ethynyl-3-methoxy-1H-pyridin-4-one has a molecular weight of 205.26 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-ethynyl-3-methoxy-1H-pyridin-4-one is sourced from PubChem (CID 71480745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).