4-[(2-hydroxyphenyl)diazenyl]-2,6-dinitrobenzene-1,3-diol

C12H8N4O7 — CID 136827509

IUPAC4-[(2-hydroxyphenyl)diazenyl]-2,6-dinitrobenzene-1,3-diol
SMILESO=[N+]([O-])c1cc(/N=N/c2ccccc2O)c(O)c([N+](=O)[O-])c1O
InChIInChI=1S/C12H8N4O7/c17-9-4-2-1-3-6(9)13-14-7-5-8(15(20)21)12(19)10(11(7)18)16(22)23/h1-5,17-19H/b14-13+
InChIKeyIYUVSOSUKVFTJQ-BUHFOSPRSA-N
MW320.22 g/mol
LogP3.04
Rot. Bonds4

About 4-[(2-hydroxyphenyl)diazenyl]-2,6-dinitrobenzene-1,3-diol

4-[(2-hydroxyphenyl)diazenyl]-2,6-dinitrobenzene-1,3-diol (PubChem CID 136827509) has the molecular formula C12H8N4O7 and a molecular weight of 320.22 g/mol. Its IUPAC name is 4-[(2-hydroxyphenyl)diazenyl]-2,6-dinitrobenzene-1,3-diol.

Molecular Properties

Compound Name4-[(2-hydroxyphenyl)diazenyl]-2,6-dinitrobenzene-1,3-diol
PubChem CID136827509
Molecular FormulaC12H8N4O7
Molecular Weight320.22 g/mol
Exact Mass320.04
IUPAC Name4-[(2-hydroxyphenyl)diazenyl]-2,6-dinitrobenzene-1,3-diol
SMILESO=[N+]([O-])c1cc(/N=N/c2ccccc2O)c(O)c([N+](=O)[O-])c1O
InChIInChI=1S/C12H8N4O7/c17-9-4-2-1-3-6(9)13-14-7-5-8(15(20)21)12(19)10(11(7)18)16(22)23/h1-5,17-19H/b14-13+
InChIKeyIYUVSOSUKVFTJQ-BUHFOSPRSA-N
XLogP3.04
TPSA171.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

2,4,6-trinitrobenzene-1,3-diol
CID 20534541
λ2-plumbane;2,4,6-trinitrobenzene-1,3-diol
CID 173370701
(3,6-dihydroxy-2,4-dinitrophenyl)-phenylmethanone
CID 88507733
2-[(2-nitrophenyl)diazenyl]naphthalene-1,4-diol
CID 135503618
N-(2-hydroxyphenyl)iminonitramide
CID 135682003
2-[(2-nitrophenyl)diazenyl]benzene-1,3,5-triol
CID 135986053
2,4,6-trinitro-3-(2-nitrophenyl)phenol
CID 22345898
2,4-dinitrobenzene-1,3-diol;iron(2+)
CID 88924073
(2-nitrophenyl)-phenyldiazene;phenol
CID 20526289
4-methylsulfonyl-2-[[2-[(2-nitrophenyl)diazenyl]phenyl]diazenyl]phenol
CID 141193213
2-[(2-hydroxyphenyl)diazenyl]phenol;5-nitro-1,3-thiazole
CID 161335808
4-[(2-nitrophenyl)diazenyl]naphthalen-1-ol
CID 3525274

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxyphenyl)diazenyl]-2,6-dinitrobenzene-1,3-diol?
The IUPAC name of 4-[(2-hydroxyphenyl)diazenyl]-2,6-dinitrobenzene-1,3-diol (CID 136827509) is 4-[(2-hydroxyphenyl)diazenyl]-2,6-dinitrobenzene-1,3-diol.
What is the SMILES notation for 4-[(2-hydroxyphenyl)diazenyl]-2,6-dinitrobenzene-1,3-diol?
The canonical SMILES for 4-[(2-hydroxyphenyl)diazenyl]-2,6-dinitrobenzene-1,3-diol is O=[N+]([O-])c1cc(/N=N/c2ccccc2O)c(O)c([N+](=O)[O-])c1O.
What is the InChIKey of 4-[(2-hydroxyphenyl)diazenyl]-2,6-dinitrobenzene-1,3-diol?
The InChIKey is IYUVSOSUKVFTJQ-BUHFOSPRSA-N. The full InChI is InChI=1S/C12H8N4O7/c17-9-4-2-1-3-6(9)13-14-7-5-8(15(20)21)12(19)10(11(7)18)16(22)23/h1-5,17-19H/b14-13+.
What are the key properties of 4-[(2-hydroxyphenyl)diazenyl]-2,6-dinitrobenzene-1,3-diol?
4-[(2-hydroxyphenyl)diazenyl]-2,6-dinitrobenzene-1,3-diol has a molecular weight of 320.22 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxyphenyl)diazenyl]-2,6-dinitrobenzene-1,3-diol is sourced from PubChem (CID 136827509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).