(2-hydroxy-5-iodo-3,4-dimethylphenyl) hydrogen carbonate

C9H9IO4 — CID 87860408

IUPAC(2-hydroxy-5-iodo-3,4-dimethylphenyl) hydrogen carbonate
SMILESCc1c(I)cc(OC(=O)O)c(O)c1C
InChIInChI=1S/C9H9IO4/c1-4-5(2)8(11)7(3-6(4)10)14-9(12)13/h3,11H,1-2H3,(H,12,13)
InChIKeyCZARZHYHEUORHY-UHFFFAOYSA-N
MW308.07 g/mol
LogP2.67
Rot. Bonds1

About (2-hydroxy-5-iodo-3,4-dimethylphenyl) hydrogen carbonate

(2-hydroxy-5-iodo-3,4-dimethylphenyl) hydrogen carbonate (PubChem CID 87860408) has the molecular formula C9H9IO4 and a molecular weight of 308.07 g/mol. Its IUPAC name is (2-hydroxy-5-iodo-3,4-dimethylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(2-hydroxy-5-iodo-3,4-dimethylphenyl) hydrogen carbonate
PubChem CID87860408
Molecular FormulaC9H9IO4
Molecular Weight308.07 g/mol
Exact Mass307.95
IUPAC Name(2-hydroxy-5-iodo-3,4-dimethylphenyl) hydrogen carbonate
SMILESCc1c(I)cc(OC(=O)O)c(O)c1C
InChIInChI=1S/C9H9IO4/c1-4-5(2)8(11)7(3-6(4)10)14-9(12)13/h3,11H,1-2H3,(H,12,13)
InChIKeyCZARZHYHEUORHY-UHFFFAOYSA-N
XLogP2.67
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.07
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-5-iodo-3,4-dimethylphenyl) hydrogen carbonate?
The IUPAC name of (2-hydroxy-5-iodo-3,4-dimethylphenyl) hydrogen carbonate (CID 87860408) is (2-hydroxy-5-iodo-3,4-dimethylphenyl) hydrogen carbonate.
What is the SMILES notation for (2-hydroxy-5-iodo-3,4-dimethylphenyl) hydrogen carbonate?
The canonical SMILES for (2-hydroxy-5-iodo-3,4-dimethylphenyl) hydrogen carbonate is Cc1c(I)cc(OC(=O)O)c(O)c1C.
What is the InChIKey of (2-hydroxy-5-iodo-3,4-dimethylphenyl) hydrogen carbonate?
The InChIKey is CZARZHYHEUORHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IO4/c1-4-5(2)8(11)7(3-6(4)10)14-9(12)13/h3,11H,1-2H3,(H,12,13).
What are the key properties of (2-hydroxy-5-iodo-3,4-dimethylphenyl) hydrogen carbonate?
(2-hydroxy-5-iodo-3,4-dimethylphenyl) hydrogen carbonate has a molecular weight of 308.07 g/mol, XLogP of 2.67, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-5-iodo-3,4-dimethylphenyl) hydrogen carbonate is sourced from PubChem (CID 87860408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).