4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoic acid

C14H9Br2NO3 — CID 3610883

IUPAC4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoic acid
SMILESO=C(O)c1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1
InChIInChI=1S/C14H9Br2NO3/c15-10-5-9(13(18)12(16)6-10)7-17-11-3-1-8(2-4-11)14(19)20/h1-7,18H,(H,19,20)/b17-7+
InChIKeyAHGBZIHXVDHQIL-REZTVBANSA-N
MW399.04 g/mol
LogP4.37
Rot. Bonds3

About 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoic acid

4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoic acid (PubChem CID 3610883) has the molecular formula C14H9Br2NO3 and a molecular weight of 399.04 g/mol. Its IUPAC name is 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoic acid
PubChem CID3610883
Molecular FormulaC14H9Br2NO3
Molecular Weight399.04 g/mol
Exact Mass396.89
IUPAC Name4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoic acid
SMILESO=C(O)c1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1
InChIInChI=1S/C14H9Br2NO3/c15-10-5-9(13(18)12(16)6-10)7-17-11-3-1-8(2-4-11)14(19)20/h1-7,18H,(H,19,20)/b17-7+
InChIKeyAHGBZIHXVDHQIL-REZTVBANSA-N
XLogP4.37
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.04
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoic acid?
The IUPAC name of 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoic acid (CID 3610883) is 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoic acid.
What is the SMILES notation for 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoic acid?
The canonical SMILES for 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoic acid is O=C(O)c1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1.
What is the InChIKey of 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoic acid?
The InChIKey is AHGBZIHXVDHQIL-REZTVBANSA-N. The full InChI is InChI=1S/C14H9Br2NO3/c15-10-5-9(13(18)12(16)6-10)7-17-11-3-1-8(2-4-11)14(19)20/h1-7,18H,(H,19,20)/b17-7+.
What are the key properties of 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoic acid?
4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoic acid has a molecular weight of 399.04 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoic acid is sourced from PubChem (CID 3610883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).