2-hydroxy-3,5-bis(iodomethyl)benzoic acid

C9H8I2O3 — CID 70352760

IUPAC2-hydroxy-3,5-bis(iodomethyl)benzoic acid
SMILESO=C(O)c1cc(CI)cc(CI)c1O
InChIInChI=1S/C9H8I2O3/c10-3-5-1-6(4-11)8(12)7(2-5)9(13)14/h1-2,12H,3-4H2,(H,13,14)
InChIKeyWKXBLZCNXNBIDN-UHFFFAOYSA-N
MW417.97 g/mol
LogP2.96
Rot. Bonds3

About 2-hydroxy-3,5-bis(iodomethyl)benzoic acid

2-hydroxy-3,5-bis(iodomethyl)benzoic acid (PubChem CID 70352760) has the molecular formula C9H8I2O3 and a molecular weight of 417.97 g/mol. Its IUPAC name is 2-hydroxy-3,5-bis(iodomethyl)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-3,5-bis(iodomethyl)benzoic acid
PubChem CID70352760
Molecular FormulaC9H8I2O3
Molecular Weight417.97 g/mol
Exact Mass417.86
IUPAC Name2-hydroxy-3,5-bis(iodomethyl)benzoic acid
SMILESO=C(O)c1cc(CI)cc(CI)c1O
InChIInChI=1S/C9H8I2O3/c10-3-5-1-6(4-11)8(12)7(2-5)9(13)14/h1-2,12H,3-4H2,(H,13,14)
InChIKeyWKXBLZCNXNBIDN-UHFFFAOYSA-N
XLogP2.96
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.97
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3,5-bis(iodomethyl)benzoic acid?
The IUPAC name of 2-hydroxy-3,5-bis(iodomethyl)benzoic acid (CID 70352760) is 2-hydroxy-3,5-bis(iodomethyl)benzoic acid.
What is the SMILES notation for 2-hydroxy-3,5-bis(iodomethyl)benzoic acid?
The canonical SMILES for 2-hydroxy-3,5-bis(iodomethyl)benzoic acid is O=C(O)c1cc(CI)cc(CI)c1O.
What is the InChIKey of 2-hydroxy-3,5-bis(iodomethyl)benzoic acid?
The InChIKey is WKXBLZCNXNBIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8I2O3/c10-3-5-1-6(4-11)8(12)7(2-5)9(13)14/h1-2,12H,3-4H2,(H,13,14).
What are the key properties of 2-hydroxy-3,5-bis(iodomethyl)benzoic acid?
2-hydroxy-3,5-bis(iodomethyl)benzoic acid has a molecular weight of 417.97 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3,5-bis(iodomethyl)benzoic acid is sourced from PubChem (CID 70352760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).