2-(2-amino-4-bromo-5-iodophenyl)acetic acid

C8H7BrINO2 — CID 171033950

IUPAC2-(2-amino-4-bromo-5-iodophenyl)acetic acid
SMILESNc1cc(Br)c(I)cc1CC(=O)O
InChIInChI=1S/C8H7BrINO2/c9-5-3-7(11)4(1-6(5)10)2-8(12)13/h1,3H,2,11H2,(H,12,13)
InChIKeyAUHRMGLGAUXHOH-UHFFFAOYSA-N
MW355.96 g/mol
LogP2.26
Rot. Bonds2

About 2-(2-amino-4-bromo-5-iodophenyl)acetic acid

2-(2-amino-4-bromo-5-iodophenyl)acetic acid (PubChem CID 171033950) has the molecular formula C8H7BrINO2 and a molecular weight of 355.96 g/mol. Its IUPAC name is 2-(2-amino-4-bromo-5-iodophenyl)acetic acid.

Molecular Properties

Compound Name2-(2-amino-4-bromo-5-iodophenyl)acetic acid
PubChem CID171033950
Molecular FormulaC8H7BrINO2
Molecular Weight355.96 g/mol
Exact Mass354.87
IUPAC Name2-(2-amino-4-bromo-5-iodophenyl)acetic acid
SMILESNc1cc(Br)c(I)cc1CC(=O)O
InChIInChI=1S/C8H7BrINO2/c9-5-3-7(11)4(1-6(5)10)2-8(12)13/h1,3H,2,11H2,(H,12,13)
InChIKeyAUHRMGLGAUXHOH-UHFFFAOYSA-N
XLogP2.26
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.96
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-bromo-5-iodophenyl)acetic acid?
The IUPAC name of 2-(2-amino-4-bromo-5-iodophenyl)acetic acid (CID 171033950) is 2-(2-amino-4-bromo-5-iodophenyl)acetic acid.
What is the SMILES notation for 2-(2-amino-4-bromo-5-iodophenyl)acetic acid?
The canonical SMILES for 2-(2-amino-4-bromo-5-iodophenyl)acetic acid is Nc1cc(Br)c(I)cc1CC(=O)O.
What is the InChIKey of 2-(2-amino-4-bromo-5-iodophenyl)acetic acid?
The InChIKey is AUHRMGLGAUXHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrINO2/c9-5-3-7(11)4(1-6(5)10)2-8(12)13/h1,3H,2,11H2,(H,12,13).
What are the key properties of 2-(2-amino-4-bromo-5-iodophenyl)acetic acid?
2-(2-amino-4-bromo-5-iodophenyl)acetic acid has a molecular weight of 355.96 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-bromo-5-iodophenyl)acetic acid is sourced from PubChem (CID 171033950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).