2-amino-4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol

C14H15N3O3 — CID 136872268

IUPAC2-amino-4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
SMILESNc1cc(-c2nc(C3CC4CCC3O4)no2)ccc1O
InChIInChI=1S/C14H15N3O3/c15-10-5-7(1-3-11(10)18)14-16-13(17-20-14)9-6-8-2-4-12(9)19-8/h1,3,5,8-9,12,18H,2,4,6,15H2
InChIKeySKVQBLWWYYTAEB-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.06
Rot. Bonds2

About 2-amino-4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol

2-amino-4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 136872268) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-amino-4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name2-amino-4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
PubChem CID136872268
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name2-amino-4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
SMILESNc1cc(-c2nc(C3CC4CCC3O4)no2)ccc1O
InChIInChI=1S/C14H15N3O3/c15-10-5-7(1-3-11(10)18)14-16-13(17-20-14)9-6-8-2-4-12(9)19-8/h1,3,5,8-9,12,18H,2,4,6,15H2
InChIKeySKVQBLWWYYTAEB-UHFFFAOYSA-N
XLogP2.06
TPSA94.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.06
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

4-bromo-2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136871125
3-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136928419
4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106525202
2-amino-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136872316
1-[4-[3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-5-yl]phenyl]piperidine-3-carboxamide
CID 167927680
2-amino-4-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136888758
5-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 171795351
5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
CID 136770765
2-[4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]ethanamine
CID 66372519
(R)-(1,3-dimethylazetidin-3-yl)-[5-[3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-5-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol
CID 157025874
2-amino-4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136888710
2-methyl-4-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136751119

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 2-amino-4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol (CID 136872268) is 2-amino-4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 2-amino-4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 2-amino-4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol is Nc1cc(-c2nc(C3CC4CCC3O4)no2)ccc1O.
What is the InChIKey of 2-amino-4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is SKVQBLWWYYTAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c15-10-5-7(1-3-11(10)18)14-16-13(17-20-14)9-6-8-2-4-12(9)19-8/h1,3,5,8-9,12,18H,2,4,6,15H2.
What are the key properties of 2-amino-4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol?
2-amino-4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 273.29 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 136872268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).