2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoic acid

C15H12BrNO4 — CID 871301

IUPAC2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoic acid
SMILESCOc1cc(Br)cc(/C=N/c2ccccc2C(=O)O)c1O
InChIInChI=1S/C15H12BrNO4/c1-21-13-7-10(16)6-9(14(13)18)8-17-12-5-3-2-4-11(12)15(19)20/h2-8,18H,1H3,(H,19,20)/b17-8+
InChIKeyATRQOIVUGMLUNE-CAOOACKPSA-N
MW350.17 g/mol
LogP3.61
Rot. Bonds4

About 2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoic acid

2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoic acid (PubChem CID 871301) has the molecular formula C15H12BrNO4 and a molecular weight of 350.17 g/mol. Its IUPAC name is 2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoic acid
PubChem CID871301
Molecular FormulaC15H12BrNO4
Molecular Weight350.17 g/mol
Exact Mass348.99
IUPAC Name2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoic acid
SMILESCOc1cc(Br)cc(/C=N/c2ccccc2C(=O)O)c1O
InChIInChI=1S/C15H12BrNO4/c1-21-13-7-10(16)6-9(14(13)18)8-17-12-5-3-2-4-11(12)15(19)20/h2-8,18H,1H3,(H,19,20)/b17-8+
InChIKeyATRQOIVUGMLUNE-CAOOACKPSA-N
XLogP3.61
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoic acid?
The IUPAC name of 2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoic acid (CID 871301) is 2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoic acid.
What is the SMILES notation for 2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoic acid?
The canonical SMILES for 2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoic acid is COc1cc(Br)cc(/C=N/c2ccccc2C(=O)O)c1O.
What is the InChIKey of 2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoic acid?
The InChIKey is ATRQOIVUGMLUNE-CAOOACKPSA-N. The full InChI is InChI=1S/C15H12BrNO4/c1-21-13-7-10(16)6-9(14(13)18)8-17-12-5-3-2-4-11(12)15(19)20/h2-8,18H,1H3,(H,19,20)/b17-8+.
What are the key properties of 2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoic acid?
2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoic acid has a molecular weight of 350.17 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoic acid is sourced from PubChem (CID 871301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).