7-ethynyl-2-(4-hydroxyphenyl)-1,3-benzoxazol-5-ol

C15H9NO3 — CID 135409723

IUPAC7-ethynyl-2-(4-hydroxyphenyl)-1,3-benzoxazol-5-ol
SMILESC#Cc1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIInChI=1S/C15H9NO3/c1-2-9-7-12(18)8-13-14(9)19-15(16-13)10-3-5-11(17)6-4-10/h1,3-8,17-18H
InChIKeyUASSHNIRIMIZTA-UHFFFAOYSA-N
MW251.24 g/mol
LogP2.89
Rot. Bonds1

About 7-ethynyl-2-(4-hydroxyphenyl)-1,3-benzoxazol-5-ol

7-ethynyl-2-(4-hydroxyphenyl)-1,3-benzoxazol-5-ol (PubChem CID 135409723) has the molecular formula C15H9NO3 and a molecular weight of 251.24 g/mol. Its IUPAC name is 7-ethynyl-2-(4-hydroxyphenyl)-1,3-benzoxazol-5-ol.

Molecular Properties

Compound Name7-ethynyl-2-(4-hydroxyphenyl)-1,3-benzoxazol-5-ol
PubChem CID135409723
Molecular FormulaC15H9NO3
Molecular Weight251.24 g/mol
Exact Mass251.06
IUPAC Name7-ethynyl-2-(4-hydroxyphenyl)-1,3-benzoxazol-5-ol
SMILESC#Cc1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIInChI=1S/C15H9NO3/c1-2-9-7-12(18)8-13-14(9)19-15(16-13)10-3-5-11(17)6-4-10/h1,3-8,17-18H
InChIKeyUASSHNIRIMIZTA-UHFFFAOYSA-N
XLogP2.89
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 7-ethynyl-2-(4-hydroxyphenyl)-1,3-benzoxazol-5-ol?
The IUPAC name of 7-ethynyl-2-(4-hydroxyphenyl)-1,3-benzoxazol-5-ol (CID 135409723) is 7-ethynyl-2-(4-hydroxyphenyl)-1,3-benzoxazol-5-ol.
What is the SMILES notation for 7-ethynyl-2-(4-hydroxyphenyl)-1,3-benzoxazol-5-ol?
The canonical SMILES for 7-ethynyl-2-(4-hydroxyphenyl)-1,3-benzoxazol-5-ol is C#Cc1cc(O)cc2nc(-c3ccc(O)cc3)oc12.
What is the InChIKey of 7-ethynyl-2-(4-hydroxyphenyl)-1,3-benzoxazol-5-ol?
The InChIKey is UASSHNIRIMIZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO3/c1-2-9-7-12(18)8-13-14(9)19-15(16-13)10-3-5-11(17)6-4-10/h1,3-8,17-18H.
What are the key properties of 7-ethynyl-2-(4-hydroxyphenyl)-1,3-benzoxazol-5-ol?
7-ethynyl-2-(4-hydroxyphenyl)-1,3-benzoxazol-5-ol has a molecular weight of 251.24 g/mol, XLogP of 2.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethynyl-2-(4-hydroxyphenyl)-1,3-benzoxazol-5-ol is sourced from PubChem (CID 135409723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).