4-iodobenzoic acid

C7H5IO2 — CID 12085

IUPAC4-iodobenzoic acid
SMILESO=C(O)c1ccc(I)cc1
InChIInChI=1S/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
InChIKeyGHICCUXQJBDNRN-UHFFFAOYSA-N
MW248.02 g/mol
LogP1.99
Rot. Bonds1

About 4-iodobenzoic acid

4-iodobenzoic acid (PubChem CID 12085) has the molecular formula C7H5IO2 and a molecular weight of 248.02 g/mol. Its IUPAC name is 4-iodobenzoic acid.

Molecular Properties

Compound Name4-iodobenzoic acid
PubChem CID12085
Molecular FormulaC7H5IO2
Molecular Weight248.02 g/mol
Exact Mass247.93
IUPAC Name4-iodobenzoic acid
SMILESO=C(O)c1ccc(I)cc1
InChIInChI=1S/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
InChIKeyGHICCUXQJBDNRN-UHFFFAOYSA-N
XLogP1.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.02
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodobenzoic acid?
The IUPAC name of 4-iodobenzoic acid (CID 12085) is 4-iodobenzoic acid.
What is the SMILES notation for 4-iodobenzoic acid?
The canonical SMILES for 4-iodobenzoic acid is O=C(O)c1ccc(I)cc1.
What is the InChIKey of 4-iodobenzoic acid?
The InChIKey is GHICCUXQJBDNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10).
What are the key properties of 4-iodobenzoic acid?
4-iodobenzoic acid has a molecular weight of 248.02 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodobenzoic acid is sourced from PubChem (CID 12085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).