2-[(5-bromo-2-hydroxy-3-iodophenyl)methyl]-4,6-dinitrophenol

C13H8BrIN2O6 — CID 12800505

IUPAC2-[(5-bromo-2-hydroxy-3-iodophenyl)methyl]-4,6-dinitrophenol
SMILESO=[N+]([O-])c1cc(Cc2cc(Br)cc(I)c2O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8BrIN2O6/c14-8-2-6(12(18)10(15)4-8)1-7-3-9(16(20)21)5-11(13(7)19)17(22)23/h2-5,18-19H,1H2
InChIKeyLBZGPJJQBINRKH-UHFFFAOYSA-N
MW495.02 g/mol
LogP3.87
Rot. Bonds4

About 2-[(5-bromo-2-hydroxy-3-iodophenyl)methyl]-4,6-dinitrophenol

2-[(5-bromo-2-hydroxy-3-iodophenyl)methyl]-4,6-dinitrophenol (PubChem CID 12800505) has the molecular formula C13H8BrIN2O6 and a molecular weight of 495.02 g/mol. Its IUPAC name is 2-[(5-bromo-2-hydroxy-3-iodophenyl)methyl]-4,6-dinitrophenol.

Molecular Properties

Compound Name2-[(5-bromo-2-hydroxy-3-iodophenyl)methyl]-4,6-dinitrophenol
PubChem CID12800505
Molecular FormulaC13H8BrIN2O6
Molecular Weight495.02 g/mol
Exact Mass493.86
IUPAC Name2-[(5-bromo-2-hydroxy-3-iodophenyl)methyl]-4,6-dinitrophenol
SMILESO=[N+]([O-])c1cc(Cc2cc(Br)cc(I)c2O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8BrIN2O6/c14-8-2-6(12(18)10(15)4-8)1-7-3-9(16(20)21)5-11(13(7)19)17(22)23/h2-5,18-19H,1H2
InChIKeyLBZGPJJQBINRKH-UHFFFAOYSA-N
XLogP3.87
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.02
LogP ≤ 53.87
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-[(2-hydroxy-5-iodo-3-nitrophenyl)methyl]-6-iodo-4-nitrophenol
CID 163603073
4-chloro-2-[(5-chloro-2-hydroxy-3-iodophenyl)methyl]-6-nitrophenol
CID 12800489
cobalt;2,4,6-trinitrophenol
CID 88826081
thorium;2,4,6-trinitrophenol
CID 88723018
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
titanium;2,4,6-trinitrophenol
CID 175328132
CID 87277719
CID 87277719
2-(4-hydroxy-3-iodo-5-nitrophenyl)acetate
CID 44558895
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
barium(2+);hydride;2,4,6-trinitrophenol
CID 173341172
2,6-bis[(3-bromo-5-chloro-2-hydroxyphenyl)methyl]-4-nitrophenol
CID 13064203

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-hydroxy-3-iodophenyl)methyl]-4,6-dinitrophenol?
The IUPAC name of 2-[(5-bromo-2-hydroxy-3-iodophenyl)methyl]-4,6-dinitrophenol (CID 12800505) is 2-[(5-bromo-2-hydroxy-3-iodophenyl)methyl]-4,6-dinitrophenol.
What is the SMILES notation for 2-[(5-bromo-2-hydroxy-3-iodophenyl)methyl]-4,6-dinitrophenol?
The canonical SMILES for 2-[(5-bromo-2-hydroxy-3-iodophenyl)methyl]-4,6-dinitrophenol is O=[N+]([O-])c1cc(Cc2cc(Br)cc(I)c2O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(5-bromo-2-hydroxy-3-iodophenyl)methyl]-4,6-dinitrophenol?
The InChIKey is LBZGPJJQBINRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrIN2O6/c14-8-2-6(12(18)10(15)4-8)1-7-3-9(16(20)21)5-11(13(7)19)17(22)23/h2-5,18-19H,1H2.
What are the key properties of 2-[(5-bromo-2-hydroxy-3-iodophenyl)methyl]-4,6-dinitrophenol?
2-[(5-bromo-2-hydroxy-3-iodophenyl)methyl]-4,6-dinitrophenol has a molecular weight of 495.02 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-hydroxy-3-iodophenyl)methyl]-4,6-dinitrophenol is sourced from PubChem (CID 12800505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).