2-[(2-hydroxy-5-iodo-3-nitrophenyl)methyl]-6-iodo-4-nitrophenol

C13H8I2N2O6 — CID 163603073

IUPAC2-[(2-hydroxy-5-iodo-3-nitrophenyl)methyl]-6-iodo-4-nitrophenol
SMILESO=[N+]([O-])c1cc(I)c(O)c(Cc2cc(I)cc([N+](=O)[O-])c2O)c1
InChIInChI=1S/C13H8I2N2O6/c14-8-2-6(13(19)11(4-8)17(22)23)1-7-3-9(16(20)21)5-10(15)12(7)18/h2-5,18-19H,1H2
InChIKeyGZJHKJPMZZLHOC-UHFFFAOYSA-N
MW542.02 g/mol
LogP3.71
Rot. Bonds4

About 2-[(2-hydroxy-5-iodo-3-nitrophenyl)methyl]-6-iodo-4-nitrophenol

2-[(2-hydroxy-5-iodo-3-nitrophenyl)methyl]-6-iodo-4-nitrophenol (PubChem CID 163603073) has the molecular formula C13H8I2N2O6 and a molecular weight of 542.02 g/mol. Its IUPAC name is 2-[(2-hydroxy-5-iodo-3-nitrophenyl)methyl]-6-iodo-4-nitrophenol.

Molecular Properties

Compound Name2-[(2-hydroxy-5-iodo-3-nitrophenyl)methyl]-6-iodo-4-nitrophenol
PubChem CID163603073
Molecular FormulaC13H8I2N2O6
Molecular Weight542.02 g/mol
Exact Mass541.85
IUPAC Name2-[(2-hydroxy-5-iodo-3-nitrophenyl)methyl]-6-iodo-4-nitrophenol
SMILESO=[N+]([O-])c1cc(I)c(O)c(Cc2cc(I)cc([N+](=O)[O-])c2O)c1
InChIInChI=1S/C13H8I2N2O6/c14-8-2-6(13(19)11(4-8)17(22)23)1-7-3-9(16(20)21)5-10(15)12(7)18/h2-5,18-19H,1H2
InChIKeyGZJHKJPMZZLHOC-UHFFFAOYSA-N
XLogP3.71
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.02
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-[(5-bromo-2-hydroxy-3-iodophenyl)methyl]-4,6-dinitrophenol
CID 12800505
4-chloro-2-[(5-chloro-2-hydroxy-3-iodophenyl)methyl]-6-nitrophenol
CID 12800489
2-(4-hydroxy-3-iodo-5-nitrophenyl)acetate
CID 44558895
titanium;2,4,6-trinitrophenol
CID 175328132
CID 87277719
CID 87277719
thorium;2,4,6-trinitrophenol
CID 88723018
cobalt;2,4,6-trinitrophenol
CID 88826081
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
2-fluoro-6-iodo-4-nitrophenol
CID 104506154
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
barium(2+);hydride;2,4,6-trinitrophenol
CID 173341172

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-5-iodo-3-nitrophenyl)methyl]-6-iodo-4-nitrophenol?
The IUPAC name of 2-[(2-hydroxy-5-iodo-3-nitrophenyl)methyl]-6-iodo-4-nitrophenol (CID 163603073) is 2-[(2-hydroxy-5-iodo-3-nitrophenyl)methyl]-6-iodo-4-nitrophenol.
What is the SMILES notation for 2-[(2-hydroxy-5-iodo-3-nitrophenyl)methyl]-6-iodo-4-nitrophenol?
The canonical SMILES for 2-[(2-hydroxy-5-iodo-3-nitrophenyl)methyl]-6-iodo-4-nitrophenol is O=[N+]([O-])c1cc(I)c(O)c(Cc2cc(I)cc([N+](=O)[O-])c2O)c1.
What is the InChIKey of 2-[(2-hydroxy-5-iodo-3-nitrophenyl)methyl]-6-iodo-4-nitrophenol?
The InChIKey is GZJHKJPMZZLHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8I2N2O6/c14-8-2-6(13(19)11(4-8)17(22)23)1-7-3-9(16(20)21)5-10(15)12(7)18/h2-5,18-19H,1H2.
What are the key properties of 2-[(2-hydroxy-5-iodo-3-nitrophenyl)methyl]-6-iodo-4-nitrophenol?
2-[(2-hydroxy-5-iodo-3-nitrophenyl)methyl]-6-iodo-4-nitrophenol has a molecular weight of 542.02 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-5-iodo-3-nitrophenyl)methyl]-6-iodo-4-nitrophenol is sourced from PubChem (CID 163603073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).