3-iodo-4,5-dimethylbenzoic acid

C9H9IO2 — CID 81431069

IUPAC3-iodo-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(I)c1C
InChIInChI=1S/C9H9IO2/c1-5-3-7(9(11)12)4-8(10)6(5)2/h3-4H,1-2H3,(H,11,12)
InChIKeyWBTVREVRVHEMEA-UHFFFAOYSA-N
MW276.07 g/mol
LogP2.61
Rot. Bonds1

About 3-iodo-4,5-dimethylbenzoic acid

3-iodo-4,5-dimethylbenzoic acid (PubChem CID 81431069) has the molecular formula C9H9IO2 and a molecular weight of 276.07 g/mol. Its IUPAC name is 3-iodo-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3-iodo-4,5-dimethylbenzoic acid
PubChem CID81431069
Molecular FormulaC9H9IO2
Molecular Weight276.07 g/mol
Exact Mass275.96
IUPAC Name3-iodo-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(I)c1C
InChIInChI=1S/C9H9IO2/c1-5-3-7(9(11)12)4-8(10)6(5)2/h3-4H,1-2H3,(H,11,12)
InChIKeyWBTVREVRVHEMEA-UHFFFAOYSA-N
XLogP2.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.07
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3,5-diiodobenzoic acid
CID 12065
CID 88981882
CID 88981882
3-fluoro-5-iodo-4-methylbenzoic acid;methyl 3-fluoro-5-iodo-4-methylbenzoate
CID 143369201
4-(4-carboxy-2,6-dimethylphenoxy)-3,5-dimethylbenzoic acid
CID 139991127
3-(1-aminoethyl)-4,5-dimethylbenzoic acid
CID 117283854
3-(2-hydroxyethyl)-4,5-dimethylbenzoic acid
CID 117284500
3-(2-carboxyethyl)-4,5-dimethylbenzoic acid
CID 117317911
3,4-dimethyl-5-(3-oxopropyl)benzoic acid
CID 117294638
4-bis(2,3,4,5,6-pentamethylphenyl)boranyl-3,5-dimethylbenzoic acid
CID 123450383
4-ethoxy-3,5-diiodobenzoic acid
CID 91972425
3,4-difluoro-5-iodobenzoic acid
CID 130053511
3-fluoro-4,5-diiodobenzoic acid
CID 130839523

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4,5-dimethylbenzoic acid?
The IUPAC name of 3-iodo-4,5-dimethylbenzoic acid (CID 81431069) is 3-iodo-4,5-dimethylbenzoic acid.
What is the SMILES notation for 3-iodo-4,5-dimethylbenzoic acid?
The canonical SMILES for 3-iodo-4,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(I)c1C.
What is the InChIKey of 3-iodo-4,5-dimethylbenzoic acid?
The InChIKey is WBTVREVRVHEMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IO2/c1-5-3-7(9(11)12)4-8(10)6(5)2/h3-4H,1-2H3,(H,11,12).
What are the key properties of 3-iodo-4,5-dimethylbenzoic acid?
3-iodo-4,5-dimethylbenzoic acid has a molecular weight of 276.07 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4,5-dimethylbenzoic acid is sourced from PubChem (CID 81431069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).