3,4-dibromo-2-[(2-hydroxy-3,5-dimethylphenyl)iminomethyl]-6-methoxyphenol

C16H15Br2NO3 — CID 1379409

IUPAC3,4-dibromo-2-[(2-hydroxy-3,5-dimethylphenyl)iminomethyl]-6-methoxyphenol
SMILESCOc1cc(Br)c(Br)c(/C=N/c2cc(C)cc(C)c2O)c1O
InChIInChI=1S/C16H15Br2NO3/c1-8-4-9(2)15(20)12(5-8)19-7-10-14(18)11(17)6-13(22-3)16(10)21/h4-7,20-21H,1-3H3/b19-7+
InChIKeyJQOYJLMIXDZUTN-FBCYGCLPSA-N
MW429.11 g/mol
LogP5.00
Rot. Bonds3

About 3,4-dibromo-2-[(2-hydroxy-3,5-dimethylphenyl)iminomethyl]-6-methoxyphenol

3,4-dibromo-2-[(2-hydroxy-3,5-dimethylphenyl)iminomethyl]-6-methoxyphenol (PubChem CID 1379409) has the molecular formula C16H15Br2NO3 and a molecular weight of 429.11 g/mol. Its IUPAC name is 3,4-dibromo-2-[(2-hydroxy-3,5-dimethylphenyl)iminomethyl]-6-methoxyphenol.

Molecular Properties

Compound Name3,4-dibromo-2-[(2-hydroxy-3,5-dimethylphenyl)iminomethyl]-6-methoxyphenol
PubChem CID1379409
Molecular FormulaC16H15Br2NO3
Molecular Weight429.11 g/mol
Exact Mass426.94
IUPAC Name3,4-dibromo-2-[(2-hydroxy-3,5-dimethylphenyl)iminomethyl]-6-methoxyphenol
SMILESCOc1cc(Br)c(Br)c(/C=N/c2cc(C)cc(C)c2O)c1O
InChIInChI=1S/C16H15Br2NO3/c1-8-4-9(2)15(20)12(5-8)19-7-10-14(18)11(17)6-13(22-3)16(10)21/h4-7,20-21H,1-3H3/b19-7+
InChIKeyJQOYJLMIXDZUTN-FBCYGCLPSA-N
XLogP5.00
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.11
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-2-[(2-hydroxy-3,5-dimethylphenyl)iminomethyl]-6-methoxyphenol?
The IUPAC name of 3,4-dibromo-2-[(2-hydroxy-3,5-dimethylphenyl)iminomethyl]-6-methoxyphenol (CID 1379409) is 3,4-dibromo-2-[(2-hydroxy-3,5-dimethylphenyl)iminomethyl]-6-methoxyphenol.
What is the SMILES notation for 3,4-dibromo-2-[(2-hydroxy-3,5-dimethylphenyl)iminomethyl]-6-methoxyphenol?
The canonical SMILES for 3,4-dibromo-2-[(2-hydroxy-3,5-dimethylphenyl)iminomethyl]-6-methoxyphenol is COc1cc(Br)c(Br)c(/C=N/c2cc(C)cc(C)c2O)c1O.
What is the InChIKey of 3,4-dibromo-2-[(2-hydroxy-3,5-dimethylphenyl)iminomethyl]-6-methoxyphenol?
The InChIKey is JQOYJLMIXDZUTN-FBCYGCLPSA-N. The full InChI is InChI=1S/C16H15Br2NO3/c1-8-4-9(2)15(20)12(5-8)19-7-10-14(18)11(17)6-13(22-3)16(10)21/h4-7,20-21H,1-3H3/b19-7+.
What are the key properties of 3,4-dibromo-2-[(2-hydroxy-3,5-dimethylphenyl)iminomethyl]-6-methoxyphenol?
3,4-dibromo-2-[(2-hydroxy-3,5-dimethylphenyl)iminomethyl]-6-methoxyphenol has a molecular weight of 429.11 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-2-[(2-hydroxy-3,5-dimethylphenyl)iminomethyl]-6-methoxyphenol is sourced from PubChem (CID 1379409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).