2-ethynyl-1,3-benzoxazole

C9H5NO — CID 22618257

IUPAC2-ethynyl-1,3-benzoxazole
SMILESC#Cc1nc2ccccc2o1
InChIInChI=1S/C9H5NO/c1-2-9-10-7-5-3-4-6-8(7)11-9/h1,3-6H
InChIKeySQFNJKTYQRKEQO-UHFFFAOYSA-N
MW143.14 g/mol
LogP1.81
Rot. Bonds

About 2-ethynyl-1,3-benzoxazole

2-ethynyl-1,3-benzoxazole (PubChem CID 22618257) has the molecular formula C9H5NO and a molecular weight of 143.14 g/mol. Its IUPAC name is 2-ethynyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-ethynyl-1,3-benzoxazole
PubChem CID22618257
Molecular FormulaC9H5NO
Molecular Weight143.14 g/mol
Exact Mass143.04
IUPAC Name2-ethynyl-1,3-benzoxazole
SMILESC#Cc1nc2ccccc2o1
InChIInChI=1S/C9H5NO/c1-2-9-10-7-5-3-4-6-8(7)11-9/h1,3-6H
InChIKeySQFNJKTYQRKEQO-UHFFFAOYSA-N
XLogP1.81
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 51.81
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-ethynyl-1,3-benzoxazole?
The IUPAC name of 2-ethynyl-1,3-benzoxazole (CID 22618257) is 2-ethynyl-1,3-benzoxazole.
What is the SMILES notation for 2-ethynyl-1,3-benzoxazole?
The canonical SMILES for 2-ethynyl-1,3-benzoxazole is C#Cc1nc2ccccc2o1.
What is the InChIKey of 2-ethynyl-1,3-benzoxazole?
The InChIKey is SQFNJKTYQRKEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO/c1-2-9-10-7-5-3-4-6-8(7)11-9/h1,3-6H.
What are the key properties of 2-ethynyl-1,3-benzoxazole?
2-ethynyl-1,3-benzoxazole has a molecular weight of 143.14 g/mol, XLogP of 1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-1,3-benzoxazole is sourced from PubChem (CID 22618257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).