4-[(2-bromo-5-methoxyphenyl)methylideneamino]benzoic acid

C15H12BrNO3 — CID 3055053

IUPAC4-[(2-bromo-5-methoxyphenyl)methylideneamino]benzoic acid
SMILESCOc1ccc(Br)c(/C=N/c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C15H12BrNO3/c1-20-13-6-7-14(16)11(8-13)9-17-12-4-2-10(3-5-12)15(18)19/h2-9H,1H3,(H,18,19)/b17-9+
InChIKeyPTZJMPORHCWUAO-RQZCQDPDSA-N
MW334.17 g/mol
LogP3.91
Rot. Bonds4

About 4-[(2-bromo-5-methoxyphenyl)methylideneamino]benzoic acid

4-[(2-bromo-5-methoxyphenyl)methylideneamino]benzoic acid (PubChem CID 3055053) has the molecular formula C15H12BrNO3 and a molecular weight of 334.17 g/mol. Its IUPAC name is 4-[(2-bromo-5-methoxyphenyl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name4-[(2-bromo-5-methoxyphenyl)methylideneamino]benzoic acid
PubChem CID3055053
Molecular FormulaC15H12BrNO3
Molecular Weight334.17 g/mol
Exact Mass333.00
IUPAC Name4-[(2-bromo-5-methoxyphenyl)methylideneamino]benzoic acid
SMILESCOc1ccc(Br)c(/C=N/c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C15H12BrNO3/c1-20-13-6-7-14(16)11(8-13)9-17-12-4-2-10(3-5-12)15(18)19/h2-9H,1H3,(H,18,19)/b17-9+
InChIKeyPTZJMPORHCWUAO-RQZCQDPDSA-N
XLogP3.91
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 53.91
H-Bond Donors ≤ 51
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-[(2-bromo-5-methoxyphenyl)methylideneamino]benzoic acid?
The IUPAC name of 4-[(2-bromo-5-methoxyphenyl)methylideneamino]benzoic acid (CID 3055053) is 4-[(2-bromo-5-methoxyphenyl)methylideneamino]benzoic acid.
What is the SMILES notation for 4-[(2-bromo-5-methoxyphenyl)methylideneamino]benzoic acid?
The canonical SMILES for 4-[(2-bromo-5-methoxyphenyl)methylideneamino]benzoic acid is COc1ccc(Br)c(/C=N/c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[(2-bromo-5-methoxyphenyl)methylideneamino]benzoic acid?
The InChIKey is PTZJMPORHCWUAO-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H12BrNO3/c1-20-13-6-7-14(16)11(8-13)9-17-12-4-2-10(3-5-12)15(18)19/h2-9H,1H3,(H,18,19)/b17-9+.
What are the key properties of 4-[(2-bromo-5-methoxyphenyl)methylideneamino]benzoic acid?
4-[(2-bromo-5-methoxyphenyl)methylideneamino]benzoic acid has a molecular weight of 334.17 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-methoxyphenyl)methylideneamino]benzoic acid is sourced from PubChem (CID 3055053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).