2-[2-(2-chlorophenyl)ethynyl]-1,3-benzoxazole

C15H8ClNO — CID 166439336

IUPAC2-[2-(2-chlorophenyl)ethynyl]-1,3-benzoxazole
SMILESClc1ccccc1C#Cc1nc2ccccc2o1
InChIInChI=1S/C15H8ClNO/c16-12-6-2-1-5-11(12)9-10-15-17-13-7-3-4-8-14(13)18-15/h1-8H
InChIKeyHVRDYFJBGYNURW-UHFFFAOYSA-N
MW253.69 g/mol
LogP3.88
Rot. Bonds

About 2-[2-(2-chlorophenyl)ethynyl]-1,3-benzoxazole

2-[2-(2-chlorophenyl)ethynyl]-1,3-benzoxazole (PubChem CID 166439336) has the molecular formula C15H8ClNO and a molecular weight of 253.69 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)ethynyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)ethynyl]-1,3-benzoxazole
PubChem CID166439336
Molecular FormulaC15H8ClNO
Molecular Weight253.69 g/mol
Exact Mass253.03
IUPAC Name2-[2-(2-chlorophenyl)ethynyl]-1,3-benzoxazole
SMILESClc1ccccc1C#Cc1nc2ccccc2o1
InChIInChI=1S/C15H8ClNO/c16-12-6-2-1-5-11(12)9-10-15-17-13-7-3-4-8-14(13)18-15/h1-8H
InChIKeyHVRDYFJBGYNURW-UHFFFAOYSA-N
XLogP3.88
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 53.88
H-Bond Donors ≤ 50
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-[2-(2-chlorophenyl)ethynyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-(2-chlorophenyl)ethynyl]-1,3-benzoxazole (CID 166439336) is 2-[2-(2-chlorophenyl)ethynyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(2-chlorophenyl)ethynyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-(2-chlorophenyl)ethynyl]-1,3-benzoxazole is Clc1ccccc1C#Cc1nc2ccccc2o1.
What is the InChIKey of 2-[2-(2-chlorophenyl)ethynyl]-1,3-benzoxazole?
The InChIKey is HVRDYFJBGYNURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClNO/c16-12-6-2-1-5-11(12)9-10-15-17-13-7-3-4-8-14(13)18-15/h1-8H.
What are the key properties of 2-[2-(2-chlorophenyl)ethynyl]-1,3-benzoxazole?
2-[2-(2-chlorophenyl)ethynyl]-1,3-benzoxazole has a molecular weight of 253.69 g/mol, XLogP of 3.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)ethynyl]-1,3-benzoxazole is sourced from PubChem (CID 166439336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).