5-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol

C14H9N3O6 — CID 142496865

IUPAC5-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
SMILESO=[N+]([O-])c1cc(-c2nc(-c3cccc(O)c3)no2)cc(O)c1O
InChIInChI=1S/C14H9N3O6/c18-9-3-1-2-7(4-9)13-15-14(23-16-13)8-5-10(17(21)22)12(20)11(19)6-8/h1-6,18-20H
InChIKeyCLKDMPLHDKARSP-UHFFFAOYSA-N
MW315.24 g/mol
LogP2.43
Rot. Bonds3

About 5-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol

5-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol (PubChem CID 142496865) has the molecular formula C14H9N3O6 and a molecular weight of 315.24 g/mol. Its IUPAC name is 5-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol.

Molecular Properties

Compound Name5-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
PubChem CID142496865
Molecular FormulaC14H9N3O6
Molecular Weight315.24 g/mol
Exact Mass315.05
IUPAC Name5-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
SMILESO=[N+]([O-])c1cc(-c2nc(-c3cccc(O)c3)no2)cc(O)c1O
InChIInChI=1S/C14H9N3O6/c18-9-3-1-2-7(4-9)13-15-14(23-16-13)8-5-10(17(21)22)12(20)11(19)6-8/h1-6,18-20H
InChIKeyCLKDMPLHDKARSP-UHFFFAOYSA-N
XLogP2.43
TPSA142.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[3-(5-hydroxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142497013
3-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenol
CID 28942061
5-[3-(3,4-difluoro-5-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496891
5-[3-[1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-3-yl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 143797422
5-[3-[3-(4-hydroxyphenyl)propyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496931
2-fluoro-4-[5-(3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenol
CID 136871097
5-[3-[(3,4-dihydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496898
2-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136809760
5-[3-[2-methoxy-6-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 136628039
2-nitro-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenol
CID 67026095
2-amino-4-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136888758
4-bromo-5-[2-[5-(3,4-dihydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethyl]benzene-1,2,3-triol
CID 142496716

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol?
The IUPAC name of 5-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol (CID 142496865) is 5-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol.
What is the SMILES notation for 5-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol?
The canonical SMILES for 5-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol is O=[N+]([O-])c1cc(-c2nc(-c3cccc(O)c3)no2)cc(O)c1O.
What is the InChIKey of 5-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol?
The InChIKey is CLKDMPLHDKARSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O6/c18-9-3-1-2-7(4-9)13-15-14(23-16-13)8-5-10(17(21)22)12(20)11(19)6-8/h1-6,18-20H.
What are the key properties of 5-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol?
5-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol has a molecular weight of 315.24 g/mol, XLogP of 2.43, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol is sourced from PubChem (CID 142496865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).