5-(2-propan-2-yl-3-pyridinyl)-2,1,3-benzoxadiazole

C14H13N3O — CID 147243385

IUPAC5-(2-propan-2-yl-3-pyridinyl)-2,1,3-benzoxadiazole
SMILESCC(C)c1ncccc1-c1ccc2nonc2c1
InChIInChI=1S/C14H13N3O/c1-9(2)14-11(4-3-7-15-14)10-5-6-12-13(8-10)17-18-16-12/h3-9H,1-2H3
InChIKeyCLFHQSTUBPSNKX-UHFFFAOYSA-N
MW239.28 g/mol
LogP3.41
Rot. Bonds2

About 5-(2-propan-2-yl-3-pyridinyl)-2,1,3-benzoxadiazole

5-(2-propan-2-yl-3-pyridinyl)-2,1,3-benzoxadiazole (PubChem CID 147243385) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 5-(2-propan-2-yl-3-pyridinyl)-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name5-(2-propan-2-yl-3-pyridinyl)-2,1,3-benzoxadiazole
PubChem CID147243385
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name5-(2-propan-2-yl-3-pyridinyl)-2,1,3-benzoxadiazole
SMILESCC(C)c1ncccc1-c1ccc2nonc2c1
InChIInChI=1S/C14H13N3O/c1-9(2)14-11(4-3-7-15-14)10-5-6-12-13(8-10)17-18-16-12/h3-9H,1-2H3
InChIKeyCLFHQSTUBPSNKX-UHFFFAOYSA-N
XLogP3.41
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-propan-2-yl-3-pyridinyl)-2,1,3-benzoxadiazole?
The IUPAC name of 5-(2-propan-2-yl-3-pyridinyl)-2,1,3-benzoxadiazole (CID 147243385) is 5-(2-propan-2-yl-3-pyridinyl)-2,1,3-benzoxadiazole.
What is the SMILES notation for 5-(2-propan-2-yl-3-pyridinyl)-2,1,3-benzoxadiazole?
The canonical SMILES for 5-(2-propan-2-yl-3-pyridinyl)-2,1,3-benzoxadiazole is CC(C)c1ncccc1-c1ccc2nonc2c1.
What is the InChIKey of 5-(2-propan-2-yl-3-pyridinyl)-2,1,3-benzoxadiazole?
The InChIKey is CLFHQSTUBPSNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c1-9(2)14-11(4-3-7-15-14)10-5-6-12-13(8-10)17-18-16-12/h3-9H,1-2H3.
What are the key properties of 5-(2-propan-2-yl-3-pyridinyl)-2,1,3-benzoxadiazole?
5-(2-propan-2-yl-3-pyridinyl)-2,1,3-benzoxadiazole has a molecular weight of 239.28 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-propan-2-yl-3-pyridinyl)-2,1,3-benzoxadiazole is sourced from PubChem (CID 147243385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).