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

C16H15Br2NO4 — CID 4695693

IUPAC3,4-dibromo-2-[(2,5-dimethoxyphenyl)iminomethyl]-6-methoxyphenol
SMILESCOc1ccc(OC)c(/N=C/c2c(O)c(OC)cc(Br)c2Br)c1
InChIInChI=1S/C16H15Br2NO4/c1-21-9-4-5-13(22-2)12(6-9)19-8-10-15(18)11(17)7-14(23-3)16(10)20/h4-8,20H,1-3H3/b19-8+
InChIKeyNVDIJHILBKFJOG-UFWORHAWSA-N
MW445.11 g/mol
LogP4.69
Rot. Bonds5

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

3,4-dibromo-2-[(2,5-dimethoxyphenyl)iminomethyl]-6-methoxyphenol (PubChem CID 4695693) has the molecular formula C16H15Br2NO4 and a molecular weight of 445.11 g/mol. Its IUPAC name is 3,4-dibromo-2-[(2,5-dimethoxyphenyl)iminomethyl]-6-methoxyphenol.

Molecular Properties

Compound Name3,4-dibromo-2-[(2,5-dimethoxyphenyl)iminomethyl]-6-methoxyphenol
PubChem CID4695693
Molecular FormulaC16H15Br2NO4
Molecular Weight445.11 g/mol
Exact Mass442.94
IUPAC Name3,4-dibromo-2-[(2,5-dimethoxyphenyl)iminomethyl]-6-methoxyphenol
SMILESCOc1ccc(OC)c(/N=C/c2c(O)c(OC)cc(Br)c2Br)c1
InChIInChI=1S/C16H15Br2NO4/c1-21-9-4-5-13(22-2)12(6-9)19-8-10-15(18)11(17)7-14(23-3)16(10)20/h4-8,20H,1-3H3/b19-8+
InChIKeyNVDIJHILBKFJOG-UFWORHAWSA-N
XLogP4.69
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.11
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-2-[(2,5-dimethoxyphenyl)iminomethyl]-6-methoxyphenol?
The IUPAC name of 3,4-dibromo-2-[(2,5-dimethoxyphenyl)iminomethyl]-6-methoxyphenol (CID 4695693) is 3,4-dibromo-2-[(2,5-dimethoxyphenyl)iminomethyl]-6-methoxyphenol.
What is the SMILES notation for 3,4-dibromo-2-[(2,5-dimethoxyphenyl)iminomethyl]-6-methoxyphenol?
The canonical SMILES for 3,4-dibromo-2-[(2,5-dimethoxyphenyl)iminomethyl]-6-methoxyphenol is COc1ccc(OC)c(/N=C/c2c(O)c(OC)cc(Br)c2Br)c1.
What is the InChIKey of 3,4-dibromo-2-[(2,5-dimethoxyphenyl)iminomethyl]-6-methoxyphenol?
The InChIKey is NVDIJHILBKFJOG-UFWORHAWSA-N. The full InChI is InChI=1S/C16H15Br2NO4/c1-21-9-4-5-13(22-2)12(6-9)19-8-10-15(18)11(17)7-14(23-3)16(10)20/h4-8,20H,1-3H3/b19-8+.
What are the key properties of 3,4-dibromo-2-[(2,5-dimethoxyphenyl)iminomethyl]-6-methoxyphenol?
3,4-dibromo-2-[(2,5-dimethoxyphenyl)iminomethyl]-6-methoxyphenol has a molecular weight of 445.11 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-2-[(2,5-dimethoxyphenyl)iminomethyl]-6-methoxyphenol is sourced from PubChem (CID 4695693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).