2-amino-6-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]phenol

C13H15N3O3 — CID 136712744

IUPAC2-amino-6-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]phenol
SMILESNc1cccc(-c2nc(C3CCCOC3)no2)c1O
InChIInChI=1S/C13H15N3O3/c14-10-5-1-4-9(11(10)17)13-15-12(16-19-13)8-3-2-6-18-7-8/h1,4-5,8,17H,2-3,6-7,14H2
InChIKeyIFTLNHMELZXYOQ-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.92
Rot. Bonds2

About 2-amino-6-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]phenol

2-amino-6-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 136712744) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-amino-6-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name2-amino-6-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]phenol
PubChem CID136712744
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-amino-6-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]phenol
SMILESNc1cccc(-c2nc(C3CCCOC3)no2)c1O
InChIInChI=1S/C13H15N3O3/c14-10-5-1-4-9(11(10)17)13-15-12(16-19-13)8-3-2-6-18-7-8/h1,4-5,8,17H,2-3,6-7,14H2
InChIKeyIFTLNHMELZXYOQ-UHFFFAOYSA-N
XLogP1.92
TPSA94.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)phenol
CID 136712774
2-methoxy-6-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]phenol
CID 136678825
4-methoxy-2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115411862
2-amino-6-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136938694
3-(oxan-3-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole
CID 104559129
1-[2-[3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]phenyl]ethanone
CID 97434052
2-bromo-5-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 107037383
4-iodo-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136886042
4-methyl-2-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]phenol
CID 136678833
2-amino-6-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136831419
3-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-2-methylphenol
CID 82830760
2-amino-6-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136712714

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 2-amino-6-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]phenol (CID 136712744) is 2-amino-6-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 2-amino-6-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 2-amino-6-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]phenol is Nc1cccc(-c2nc(C3CCCOC3)no2)c1O.
What is the InChIKey of 2-amino-6-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is IFTLNHMELZXYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c14-10-5-1-4-9(11(10)17)13-15-12(16-19-13)8-3-2-6-18-7-8/h1,4-5,8,17H,2-3,6-7,14H2.
What are the key properties of 2-amino-6-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]phenol?
2-amino-6-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 261.28 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 136712744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).