4-bromo-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole

C16H11BrN2O — CID 11695551

IUPAC4-bromo-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole
SMILESBrc1cccc2oc(CCC#Cc3ccccn3)nc12
InChIInChI=1S/C16H11BrN2O/c17-13-8-5-9-14-16(13)19-15(20-14)10-2-1-6-12-7-3-4-11-18-12/h3-5,7-9,11H,2,10H2
InChIKeyUBACBRPJTCHGCY-UHFFFAOYSA-N
MW327.18 g/mol
LogP3.97
Rot. Bonds2

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

4-bromo-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole (PubChem CID 11695551) has the molecular formula C16H11BrN2O and a molecular weight of 327.18 g/mol. Its IUPAC name is 4-bromo-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole.

Molecular Properties

Compound Name4-bromo-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole
PubChem CID11695551
Molecular FormulaC16H11BrN2O
Molecular Weight327.18 g/mol
Exact Mass326.01
IUPAC Name4-bromo-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole
SMILESBrc1cccc2oc(CCC#Cc3ccccn3)nc12
InChIInChI=1S/C16H11BrN2O/c17-13-8-5-9-14-16(13)19-15(20-14)10-2-1-6-12-7-3-4-11-18-12/h3-5,7-9,11H,2,10H2
InChIKeyUBACBRPJTCHGCY-UHFFFAOYSA-N
XLogP3.97
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 53.97
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 4-bromo-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole?
The IUPAC name of 4-bromo-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole (CID 11695551) is 4-bromo-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole.
What is the SMILES notation for 4-bromo-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole?
The canonical SMILES for 4-bromo-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole is Brc1cccc2oc(CCC#Cc3ccccn3)nc12.
What is the InChIKey of 4-bromo-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole?
The InChIKey is UBACBRPJTCHGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O/c17-13-8-5-9-14-16(13)19-15(20-14)10-2-1-6-12-7-3-4-11-18-12/h3-5,7-9,11H,2,10H2.
What are the key properties of 4-bromo-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole?
4-bromo-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole has a molecular weight of 327.18 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole is sourced from PubChem (CID 11695551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).