2-nitro-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenol

C13H8N4O4 — CID 67026095

IUPAC2-nitro-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenol
SMILESO=[N+]([O-])c1ccc(-c2nc(-c3cccnc3)no2)cc1O
InChIInChI=1S/C13H8N4O4/c18-11-6-8(3-4-10(11)17(19)20)13-15-12(16-21-13)9-2-1-5-14-7-9/h1-7,18H
InChIKeyVAWYCWJBAASKJX-UHFFFAOYSA-N
MW284.23 g/mol
LogP2.41
Rot. Bonds3

About 2-nitro-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenol

2-nitro-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenol (PubChem CID 67026095) has the molecular formula C13H8N4O4 and a molecular weight of 284.23 g/mol. Its IUPAC name is 2-nitro-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenol.

Molecular Properties

Compound Name2-nitro-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenol
PubChem CID67026095
Molecular FormulaC13H8N4O4
Molecular Weight284.23 g/mol
Exact Mass284.05
IUPAC Name2-nitro-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenol
SMILESO=[N+]([O-])c1ccc(-c2nc(-c3cccnc3)no2)cc1O
InChIInChI=1S/C13H8N4O4/c18-11-6-8(3-4-10(11)17(19)20)13-15-12(16-21-13)9-2-1-5-14-7-9/h1-7,18H
InChIKeyVAWYCWJBAASKJX-UHFFFAOYSA-N
XLogP2.41
TPSA115.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenol
CID 54924255
2-nitro-N-propan-2-yl-4-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)aniline
CID 46263676
5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 46264978
N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)aniline
CID 46264983
5-[3-(5-hydroxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142497013
5-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496865
5-(5-bromo-3-pyridinyl)-3-pyridin-3-yl-1,2,4-oxadiazole
CID 59758751
3-(4-methylphenyl)-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,2,4-oxadiazole
CID 75527948
3-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-5-pyridin-3-yl-1,2,4-oxadiazole
CID 46263686
6-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-benzoxazole
CID 44545184
5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-3H-1-benzofuran-2-one
CID 161188406
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 5-chloro-2-nitrobenzoate
CID 46526124

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenol?
The IUPAC name of 2-nitro-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenol (CID 67026095) is 2-nitro-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenol.
What is the SMILES notation for 2-nitro-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenol?
The canonical SMILES for 2-nitro-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenol is O=[N+]([O-])c1ccc(-c2nc(-c3cccnc3)no2)cc1O.
What is the InChIKey of 2-nitro-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenol?
The InChIKey is VAWYCWJBAASKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O4/c18-11-6-8(3-4-10(11)17(19)20)13-15-12(16-21-13)9-2-1-5-14-7-9/h1-7,18H.
What are the key properties of 2-nitro-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenol?
2-nitro-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenol has a molecular weight of 284.23 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenol is sourced from PubChem (CID 67026095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).