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

C13H9N5O5 — CID 142496916

IUPAC5-[2-(4-hydroxyphenyl)tetrazol-5-yl]-3-nitrobenzene-1,2-diol
SMILESO=[N+]([O-])c1cc(-c2nnn(-c3ccc(O)cc3)n2)cc(O)c1O
InChIInChI=1S/C13H9N5O5/c19-9-3-1-8(2-4-9)17-15-13(14-16-17)7-5-10(18(22)23)12(21)11(20)6-7/h1-6,19-21H
InChIKeyRNNIDKVCJYIUIP-UHFFFAOYSA-N
MW315.25 g/mol
LogP1.35
Rot. Bonds3

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

5-[2-(4-hydroxyphenyl)tetrazol-5-yl]-3-nitrobenzene-1,2-diol (PubChem CID 142496916) has the molecular formula C13H9N5O5 and a molecular weight of 315.25 g/mol. Its IUPAC name is 5-[2-(4-hydroxyphenyl)tetrazol-5-yl]-3-nitrobenzene-1,2-diol.

Molecular Properties

Compound Name5-[2-(4-hydroxyphenyl)tetrazol-5-yl]-3-nitrobenzene-1,2-diol
PubChem CID142496916
Molecular FormulaC13H9N5O5
Molecular Weight315.25 g/mol
Exact Mass315.06
IUPAC Name5-[2-(4-hydroxyphenyl)tetrazol-5-yl]-3-nitrobenzene-1,2-diol
SMILESO=[N+]([O-])c1cc(-c2nnn(-c3ccc(O)cc3)n2)cc(O)c1O
InChIInChI=1S/C13H9N5O5/c19-9-3-1-8(2-4-9)17-15-13(14-16-17)7-5-10(18(22)23)12(21)11(20)6-7/h1-6,19-21H
InChIKeyRNNIDKVCJYIUIP-UHFFFAOYSA-N
XLogP1.35
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

3-nitro-5-(1H-pyrazol-5-yl)benzene-1,2-diol
CID 135923285
5-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496865
5-[5-(4-fluoro-3-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]-3-nitrobenzene-1,2-diol
CID 142496792
3-nitro-5-(2-phenylpyrimidin-4-yl)benzene-1,2-diol;hydrobromide
CID 135894296
5-[3-[3-(4-hydroxyphenyl)propyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496931
5-[3-(3,4-difluoro-5-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496891
5-(3,4-dihydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide
CID 169402022
5-[3-(5-hydroxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142497013
5-methyl-3-nitrobenzene-1,2-diol
CID 3976897
1-[4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-3-nitrophenyl]ethanone
CID 9196152
2,4,6-trinitrobenzene-1,3-diol
CID 20534541
5-[3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)imidazol-4-yl]-3-nitrobenzene-1,2-diol
CID 67037106

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-hydroxyphenyl)tetrazol-5-yl]-3-nitrobenzene-1,2-diol?
The IUPAC name of 5-[2-(4-hydroxyphenyl)tetrazol-5-yl]-3-nitrobenzene-1,2-diol (CID 142496916) is 5-[2-(4-hydroxyphenyl)tetrazol-5-yl]-3-nitrobenzene-1,2-diol.
What is the SMILES notation for 5-[2-(4-hydroxyphenyl)tetrazol-5-yl]-3-nitrobenzene-1,2-diol?
The canonical SMILES for 5-[2-(4-hydroxyphenyl)tetrazol-5-yl]-3-nitrobenzene-1,2-diol is O=[N+]([O-])c1cc(-c2nnn(-c3ccc(O)cc3)n2)cc(O)c1O.
What is the InChIKey of 5-[2-(4-hydroxyphenyl)tetrazol-5-yl]-3-nitrobenzene-1,2-diol?
The InChIKey is RNNIDKVCJYIUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O5/c19-9-3-1-8(2-4-9)17-15-13(14-16-17)7-5-10(18(22)23)12(21)11(20)6-7/h1-6,19-21H.
What are the key properties of 5-[2-(4-hydroxyphenyl)tetrazol-5-yl]-3-nitrobenzene-1,2-diol?
5-[2-(4-hydroxyphenyl)tetrazol-5-yl]-3-nitrobenzene-1,2-diol has a molecular weight of 315.25 g/mol, XLogP of 1.35, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-hydroxyphenyl)tetrazol-5-yl]-3-nitrobenzene-1,2-diol is sourced from PubChem (CID 142496916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).