4-bromo-2-(5-iodopyrimidin-2-yl)oxybenzoic acid

C11H6BrIN2O3 — CID 116649333

IUPAC4-bromo-2-(5-iodopyrimidin-2-yl)oxybenzoic acid
SMILESO=C(O)c1ccc(Br)cc1Oc1ncc(I)cn1
InChIInChI=1S/C11H6BrIN2O3/c12-6-1-2-8(10(16)17)9(3-6)18-11-14-4-7(13)5-15-11/h1-5H,(H,16,17)
InChIKeyXVLFXRGCSKADIA-UHFFFAOYSA-N
MW420.99 g/mol
LogP3.33
Rot. Bonds3

About 4-bromo-2-(5-iodopyrimidin-2-yl)oxybenzoic acid

4-bromo-2-(5-iodopyrimidin-2-yl)oxybenzoic acid (PubChem CID 116649333) has the molecular formula C11H6BrIN2O3 and a molecular weight of 420.99 g/mol. Its IUPAC name is 4-bromo-2-(5-iodopyrimidin-2-yl)oxybenzoic acid.

Molecular Properties

Compound Name4-bromo-2-(5-iodopyrimidin-2-yl)oxybenzoic acid
PubChem CID116649333
Molecular FormulaC11H6BrIN2O3
Molecular Weight420.99 g/mol
Exact Mass419.86
IUPAC Name4-bromo-2-(5-iodopyrimidin-2-yl)oxybenzoic acid
SMILESO=C(O)c1ccc(Br)cc1Oc1ncc(I)cn1
InChIInChI=1S/C11H6BrIN2O3/c12-6-1-2-8(10(16)17)9(3-6)18-11-14-4-7(13)5-15-11/h1-5H,(H,16,17)
InChIKeyXVLFXRGCSKADIA-UHFFFAOYSA-N
XLogP3.33
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.99
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(5-iodopyrimidin-2-yl)oxybenzoic acid
CID 116649327
4-bromo-2-(5-iodopyrimidin-2-yl)sulfanylbenzoic acid
CID 116648322
4-bromo-2-quinoxalin-2-yloxybenzoic acid
CID 62360418
4-bromo-2-quinolin-3-yloxybenzoic acid
CID 107387489
4-bromo-2-(fluoromethoxy)benzoic acid
CID 172802099
2-[(5-bromo-2-pyridinyl)oxy]-5-iodobenzoic acid
CID 107732384
4-bromo-2-(5-bromo-2-cyanophenoxy)benzoic acid
CID 114907004
4-bromo-2-(cyclopropylmethoxy)benzoic acid
CID 60763604
4-bromo-2-(3-cyanopyrazin-2-yl)oxybenzoic acid
CID 62683663
4-bromo-2-pyridazin-3-yloxybenzoic acid
CID 62482256
5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid
CID 54758731
4-bromo-2-(2-iodo-4-nitrophenoxy)benzoic acid
CID 66093715

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(5-iodopyrimidin-2-yl)oxybenzoic acid?
The IUPAC name of 4-bromo-2-(5-iodopyrimidin-2-yl)oxybenzoic acid (CID 116649333) is 4-bromo-2-(5-iodopyrimidin-2-yl)oxybenzoic acid.
What is the SMILES notation for 4-bromo-2-(5-iodopyrimidin-2-yl)oxybenzoic acid?
The canonical SMILES for 4-bromo-2-(5-iodopyrimidin-2-yl)oxybenzoic acid is O=C(O)c1ccc(Br)cc1Oc1ncc(I)cn1.
What is the InChIKey of 4-bromo-2-(5-iodopyrimidin-2-yl)oxybenzoic acid?
The InChIKey is XVLFXRGCSKADIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrIN2O3/c12-6-1-2-8(10(16)17)9(3-6)18-11-14-4-7(13)5-15-11/h1-5H,(H,16,17).
What are the key properties of 4-bromo-2-(5-iodopyrimidin-2-yl)oxybenzoic acid?
4-bromo-2-(5-iodopyrimidin-2-yl)oxybenzoic acid has a molecular weight of 420.99 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(5-iodopyrimidin-2-yl)oxybenzoic acid is sourced from PubChem (CID 116649333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).