2-(4-pyridin-2-ylbut-3-ynyl)-1,3-oxazole

C12H10N2O — CID 69400089

IUPAC2-(4-pyridin-2-ylbut-3-ynyl)-1,3-oxazole
SMILESC(#Cc1ccccn1)CCc1ncco1
InChIInChI=1S/C12H10N2O/c1(2-7-12-14-9-10-15-12)5-11-6-3-4-8-13-11/h3-4,6,8-10H,2,7H2
InChIKeyKTZMSYYJHWCZAJ-UHFFFAOYSA-N
MW198.22 g/mol
LogP2.05
Rot. Bonds2

About 2-(4-pyridin-2-ylbut-3-ynyl)-1,3-oxazole

2-(4-pyridin-2-ylbut-3-ynyl)-1,3-oxazole (PubChem CID 69400089) has the molecular formula C12H10N2O and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-(4-pyridin-2-ylbut-3-ynyl)-1,3-oxazole.

Molecular Properties

Compound Name2-(4-pyridin-2-ylbut-3-ynyl)-1,3-oxazole
PubChem CID69400089
Molecular FormulaC12H10N2O
Molecular Weight198.22 g/mol
Exact Mass198.08
IUPAC Name2-(4-pyridin-2-ylbut-3-ynyl)-1,3-oxazole
SMILESC(#Cc1ccccn1)CCc1ncco1
InChIInChI=1S/C12H10N2O/c1(2-7-12-14-9-10-15-12)5-11-6-3-4-8-13-11/h3-4,6,8-10H,2,7H2
InChIKeyKTZMSYYJHWCZAJ-UHFFFAOYSA-N
XLogP2.05
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 52.05
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 2-(4-pyridin-2-ylbut-3-ynyl)-1,3-oxazole?
The IUPAC name of 2-(4-pyridin-2-ylbut-3-ynyl)-1,3-oxazole (CID 69400089) is 2-(4-pyridin-2-ylbut-3-ynyl)-1,3-oxazole.
What is the SMILES notation for 2-(4-pyridin-2-ylbut-3-ynyl)-1,3-oxazole?
The canonical SMILES for 2-(4-pyridin-2-ylbut-3-ynyl)-1,3-oxazole is C(#Cc1ccccn1)CCc1ncco1.
What is the InChIKey of 2-(4-pyridin-2-ylbut-3-ynyl)-1,3-oxazole?
The InChIKey is KTZMSYYJHWCZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O/c1(2-7-12-14-9-10-15-12)5-11-6-3-4-8-13-11/h3-4,6,8-10H,2,7H2.
What are the key properties of 2-(4-pyridin-2-ylbut-3-ynyl)-1,3-oxazole?
2-(4-pyridin-2-ylbut-3-ynyl)-1,3-oxazole has a molecular weight of 198.22 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyridin-2-ylbut-3-ynyl)-1,3-oxazole is sourced from PubChem (CID 69400089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).