(5-phenyl-1,2,4-oxadiazol-3-yl)methanediol

C9H8N2O3 — CID 12569999

IUPAC(5-phenyl-1,2,4-oxadiazol-3-yl)methanediol
SMILESOC(O)c1noc(-c2ccccc2)n1
InChIInChI=1S/C9H8N2O3/c12-9(13)7-10-8(14-11-7)6-4-2-1-3-5-6/h1-5,9,12-13H
InChIKeyPWVUAKNWLYSEPY-UHFFFAOYSA-N
MW192.17 g/mol
LogP0.72
Rot. Bonds2

About (5-phenyl-1,2,4-oxadiazol-3-yl)methanediol

(5-phenyl-1,2,4-oxadiazol-3-yl)methanediol (PubChem CID 12569999) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is (5-phenyl-1,2,4-oxadiazol-3-yl)methanediol.

Molecular Properties

Compound Name(5-phenyl-1,2,4-oxadiazol-3-yl)methanediol
PubChem CID12569999
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name(5-phenyl-1,2,4-oxadiazol-3-yl)methanediol
SMILESOC(O)c1noc(-c2ccccc2)n1
InChIInChI=1S/C9H8N2O3/c12-9(13)7-10-8(14-11-7)6-4-2-1-3-5-6/h1-5,9,12-13H
InChIKeyPWVUAKNWLYSEPY-UHFFFAOYSA-N
XLogP0.72
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,2,4-oxadiazol-3-yl)methanediol?
The IUPAC name of (5-phenyl-1,2,4-oxadiazol-3-yl)methanediol (CID 12569999) is (5-phenyl-1,2,4-oxadiazol-3-yl)methanediol.
What is the SMILES notation for (5-phenyl-1,2,4-oxadiazol-3-yl)methanediol?
The canonical SMILES for (5-phenyl-1,2,4-oxadiazol-3-yl)methanediol is OC(O)c1noc(-c2ccccc2)n1.
What is the InChIKey of (5-phenyl-1,2,4-oxadiazol-3-yl)methanediol?
The InChIKey is PWVUAKNWLYSEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c12-9(13)7-10-8(14-11-7)6-4-2-1-3-5-6/h1-5,9,12-13H.
What are the key properties of (5-phenyl-1,2,4-oxadiazol-3-yl)methanediol?
(5-phenyl-1,2,4-oxadiazol-3-yl)methanediol has a molecular weight of 192.17 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,2,4-oxadiazol-3-yl)methanediol is sourced from PubChem (CID 12569999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).