4-chloro-2-[(5-chloro-2-hydroxy-3-iodophenyl)methyl]-6-nitrophenol

C13H8Cl2INO4 — CID 12800489

IUPAC4-chloro-2-[(5-chloro-2-hydroxy-3-iodophenyl)methyl]-6-nitrophenol
SMILESO=[N+]([O-])c1cc(Cl)cc(Cc2cc(Cl)cc(I)c2O)c1O
InChIInChI=1S/C13H8Cl2INO4/c14-8-2-6(12(18)10(16)4-8)1-7-3-9(15)5-11(13(7)19)17(20)21/h2-5,18-19H,1H2
InChIKeyVGKHVVJRFPLSIP-UHFFFAOYSA-N
MW440.02 g/mol
LogP4.51
Rot. Bonds3

About 4-chloro-2-[(5-chloro-2-hydroxy-3-iodophenyl)methyl]-6-nitrophenol

4-chloro-2-[(5-chloro-2-hydroxy-3-iodophenyl)methyl]-6-nitrophenol (PubChem CID 12800489) has the molecular formula C13H8Cl2INO4 and a molecular weight of 440.02 g/mol. Its IUPAC name is 4-chloro-2-[(5-chloro-2-hydroxy-3-iodophenyl)methyl]-6-nitrophenol.

Molecular Properties

Compound Name4-chloro-2-[(5-chloro-2-hydroxy-3-iodophenyl)methyl]-6-nitrophenol
PubChem CID12800489
Molecular FormulaC13H8Cl2INO4
Molecular Weight440.02 g/mol
Exact Mass438.89
IUPAC Name4-chloro-2-[(5-chloro-2-hydroxy-3-iodophenyl)methyl]-6-nitrophenol
SMILESO=[N+]([O-])c1cc(Cl)cc(Cc2cc(Cl)cc(I)c2O)c1O
InChIInChI=1S/C13H8Cl2INO4/c14-8-2-6(12(18)10(16)4-8)1-7-3-9(15)5-11(13(7)19)17(20)21/h2-5,18-19H,1H2
InChIKeyVGKHVVJRFPLSIP-UHFFFAOYSA-N
XLogP4.51
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.02
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]-6-nitrophenol
CID 12800487
4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-6-nitrosophenol
CID 131976588
2-[(2-hydroxy-5-iodo-3-nitrophenyl)methyl]-6-iodo-4-nitrophenol
CID 163603073
2-[(5-bromo-2-hydroxy-3-iodophenyl)methyl]-4,6-dinitrophenol
CID 12800505
4-chloro-2-nitro-6-(propylaminomethyl)phenol
CID 115602865
ethyl 2-amino-3-(5-chloro-2-hydroxy-3-nitrophenyl)propanoate
CID 170885278
2-(4-hydroxy-3-iodo-5-nitrophenyl)acetate
CID 44558895
2,6-bis[(3-bromo-5-chloro-2-hydroxyphenyl)methyl]-4-nitrophenol
CID 13064203
4-chloro-2,6-dinitrophenolate
CID 36690453
4-chloro-2-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-6-nitrophenol
CID 111579386
4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylsulfonyl]benzoic acid
CID 167542048
4-chloro-2-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-6-nitrophenol
CID 111104738

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(5-chloro-2-hydroxy-3-iodophenyl)methyl]-6-nitrophenol?
The IUPAC name of 4-chloro-2-[(5-chloro-2-hydroxy-3-iodophenyl)methyl]-6-nitrophenol (CID 12800489) is 4-chloro-2-[(5-chloro-2-hydroxy-3-iodophenyl)methyl]-6-nitrophenol.
What is the SMILES notation for 4-chloro-2-[(5-chloro-2-hydroxy-3-iodophenyl)methyl]-6-nitrophenol?
The canonical SMILES for 4-chloro-2-[(5-chloro-2-hydroxy-3-iodophenyl)methyl]-6-nitrophenol is O=[N+]([O-])c1cc(Cl)cc(Cc2cc(Cl)cc(I)c2O)c1O.
What is the InChIKey of 4-chloro-2-[(5-chloro-2-hydroxy-3-iodophenyl)methyl]-6-nitrophenol?
The InChIKey is VGKHVVJRFPLSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2INO4/c14-8-2-6(12(18)10(16)4-8)1-7-3-9(15)5-11(13(7)19)17(20)21/h2-5,18-19H,1H2.
What are the key properties of 4-chloro-2-[(5-chloro-2-hydroxy-3-iodophenyl)methyl]-6-nitrophenol?
4-chloro-2-[(5-chloro-2-hydroxy-3-iodophenyl)methyl]-6-nitrophenol has a molecular weight of 440.02 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(5-chloro-2-hydroxy-3-iodophenyl)methyl]-6-nitrophenol is sourced from PubChem (CID 12800489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).