5-[3-(2-bromo-5-chloro-4,6-dimethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol

C15H10BrClN4O7 — CID 136627482

IUPAC5-[3-(2-bromo-5-chloro-4,6-dimethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
SMILESCOc1nc(Br)c(-c2noc(-c3cc(O)c(O)c([N+](=O)[O-])c3)n2)c(OC)c1Cl
InChIInChI=1S/C15H10BrClN4O7/c1-26-11-8(12(16)18-15(27-2)9(11)17)13-19-14(28-20-13)5-3-6(21(24)25)10(23)7(22)4-5/h3-4,22-23H,1-2H3
InChIKeyIBIGMGQAOVAFLY-UHFFFAOYSA-N
MW473.62 g/mol
LogP3.55
Rot. Bonds5

About 5-[3-(2-bromo-5-chloro-4,6-dimethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol

5-[3-(2-bromo-5-chloro-4,6-dimethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol (PubChem CID 136627482) has the molecular formula C15H10BrClN4O7 and a molecular weight of 473.62 g/mol. Its IUPAC name is 5-[3-(2-bromo-5-chloro-4,6-dimethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol.

Molecular Properties

Compound Name5-[3-(2-bromo-5-chloro-4,6-dimethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
PubChem CID136627482
Molecular FormulaC15H10BrClN4O7
Molecular Weight473.62 g/mol
Exact Mass471.94
IUPAC Name5-[3-(2-bromo-5-chloro-4,6-dimethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
SMILESCOc1nc(Br)c(-c2noc(-c3cc(O)c(O)c([N+](=O)[O-])c3)n2)c(OC)c1Cl
InChIInChI=1S/C15H10BrClN4O7/c1-26-11-8(12(16)18-15(27-2)9(11)17)13-19-14(28-20-13)5-3-6(21(24)25)10(23)7(22)4-5/h3-4,22-23H,1-2H3
InChIKeyIBIGMGQAOVAFLY-UHFFFAOYSA-N
XLogP3.55
TPSA153.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', '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-[2-methoxy-6-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 136628039
5-[3-(3,4-difluoro-5-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496891
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
4-bromo-5-[2-[5-(3,4-dihydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethyl]benzene-1,2,3-triol
CID 142496716
5-[3-[(3Z)-2,5-dichloro-4,6-dimethylhepta-1,3,5-trien-3-yl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 136988307
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-[2-(2-bromo-4,5,6-trimethyl-3-pyridinyl)-1,3-oxazol-4-yl]-3-nitrobenzene-1,2-diol
CID 87543344
5-(4-chloro-3-nitrophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 8895254
5-(4-chloro-3-nitrophenyl)-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole
CID 23008260
5-[3-[3-(4-hydroxyphenyl)propyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496931
5-[3-[(3,4-dihydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496898

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-bromo-5-chloro-4,6-dimethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol?
The IUPAC name of 5-[3-(2-bromo-5-chloro-4,6-dimethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol (CID 136627482) is 5-[3-(2-bromo-5-chloro-4,6-dimethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol.
What is the SMILES notation for 5-[3-(2-bromo-5-chloro-4,6-dimethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol?
The canonical SMILES for 5-[3-(2-bromo-5-chloro-4,6-dimethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol is COc1nc(Br)c(-c2noc(-c3cc(O)c(O)c([N+](=O)[O-])c3)n2)c(OC)c1Cl.
What is the InChIKey of 5-[3-(2-bromo-5-chloro-4,6-dimethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol?
The InChIKey is IBIGMGQAOVAFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClN4O7/c1-26-11-8(12(16)18-15(27-2)9(11)17)13-19-14(28-20-13)5-3-6(21(24)25)10(23)7(22)4-5/h3-4,22-23H,1-2H3.
What are the key properties of 5-[3-(2-bromo-5-chloro-4,6-dimethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol?
5-[3-(2-bromo-5-chloro-4,6-dimethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol has a molecular weight of 473.62 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-bromo-5-chloro-4,6-dimethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol is sourced from PubChem (CID 136627482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).