2-[2-(3-chloro-2-pyridinyl)but-3-ynyl]-1,3-benzoxazole

C16H11ClN2O — CID 142688281

IUPAC2-[2-(3-chloro-2-pyridinyl)but-3-ynyl]-1,3-benzoxazole
SMILESC#CC(Cc1nc2ccccc2o1)c1ncccc1Cl
InChIInChI=1S/C16H11ClN2O/c1-2-11(16-12(17)6-5-9-18-16)10-15-19-13-7-3-4-8-14(13)20-15/h1,3-9,11H,10H2
InChIKeyALZMUYWESKOUJV-UHFFFAOYSA-N
MW282.73 g/mol
LogP3.84
Rot. Bonds3

About 2-[2-(3-chloro-2-pyridinyl)but-3-ynyl]-1,3-benzoxazole

2-[2-(3-chloro-2-pyridinyl)but-3-ynyl]-1,3-benzoxazole (PubChem CID 142688281) has the molecular formula C16H11ClN2O and a molecular weight of 282.73 g/mol. Its IUPAC name is 2-[2-(3-chloro-2-pyridinyl)but-3-ynyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(3-chloro-2-pyridinyl)but-3-ynyl]-1,3-benzoxazole
PubChem CID142688281
Molecular FormulaC16H11ClN2O
Molecular Weight282.73 g/mol
Exact Mass282.06
IUPAC Name2-[2-(3-chloro-2-pyridinyl)but-3-ynyl]-1,3-benzoxazole
SMILESC#CC(Cc1nc2ccccc2o1)c1ncccc1Cl
InChIInChI=1S/C16H11ClN2O/c1-2-11(16-12(17)6-5-9-18-16)10-15-19-13-7-3-4-8-14(13)20-15/h1,3-9,11H,10H2
InChIKeyALZMUYWESKOUJV-UHFFFAOYSA-N
XLogP3.84
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 53.84
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-[2-(3-chloro-2-pyridinyl)but-3-ynyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-(3-chloro-2-pyridinyl)but-3-ynyl]-1,3-benzoxazole (CID 142688281) is 2-[2-(3-chloro-2-pyridinyl)but-3-ynyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(3-chloro-2-pyridinyl)but-3-ynyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-(3-chloro-2-pyridinyl)but-3-ynyl]-1,3-benzoxazole is C#CC(Cc1nc2ccccc2o1)c1ncccc1Cl.
What is the InChIKey of 2-[2-(3-chloro-2-pyridinyl)but-3-ynyl]-1,3-benzoxazole?
The InChIKey is ALZMUYWESKOUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O/c1-2-11(16-12(17)6-5-9-18-16)10-15-19-13-7-3-4-8-14(13)20-15/h1,3-9,11H,10H2.
What are the key properties of 2-[2-(3-chloro-2-pyridinyl)but-3-ynyl]-1,3-benzoxazole?
2-[2-(3-chloro-2-pyridinyl)but-3-ynyl]-1,3-benzoxazole has a molecular weight of 282.73 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-2-pyridinyl)but-3-ynyl]-1,3-benzoxazole is sourced from PubChem (CID 142688281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).