3-chloro-2-iodo-4-methylbenzoic acid

C8H6ClIO2 — CID 14885550

IUPAC3-chloro-2-iodo-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(I)c1Cl
InChIInChI=1S/C8H6ClIO2/c1-4-2-3-5(8(11)12)7(10)6(4)9/h2-3H,1H3,(H,11,12)
InChIKeyWCTZCWPIMDVISX-UHFFFAOYSA-N
MW296.49 g/mol
LogP2.95
Rot. Bonds1

About 3-chloro-2-iodo-4-methylbenzoic acid

3-chloro-2-iodo-4-methylbenzoic acid (PubChem CID 14885550) has the molecular formula C8H6ClIO2 and a molecular weight of 296.49 g/mol. Its IUPAC name is 3-chloro-2-iodo-4-methylbenzoic acid.

Molecular Properties

Compound Name3-chloro-2-iodo-4-methylbenzoic acid
PubChem CID14885550
Molecular FormulaC8H6ClIO2
Molecular Weight296.49 g/mol
Exact Mass295.91
IUPAC Name3-chloro-2-iodo-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(I)c1Cl
InChIInChI=1S/C8H6ClIO2/c1-4-2-3-5(8(11)12)7(10)6(4)9/h2-3H,1H3,(H,11,12)
InChIKeyWCTZCWPIMDVISX-UHFFFAOYSA-N
XLogP2.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.49
LogP ≤ 52.95
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-chloro-5,6-dimethylbenzene-1,3-dicarboxylic acid
CID 174519549
2-chloro-3-hydroxy-4-iodobenzoic acid
CID 130296640
1-(2-chloro-3,4-dimethylphenyl)ethanone
CID 90395223
2-chloro-3,4-dimethylbenzoyl chloride
CID 173294556
2-(3-chloro-2-hydroxy-4-methylphenyl)-2-oxoacetic acid
CID 117305820
2-(2-carboxyanilino)-3-chloro-4-methylbenzoic acid
CID 21128606
4-chloro-2-methylbenzoic acid;ethane
CID 145482472
2,3-dimethylterephthalic acid
CID 158313107
2-iodobenzene-1,3-dicarboxylic acid;dihydrochloride
CID 174964357
2-(2-chloro-3-methylphenyl)-2-oxoacetic acid
CID 90395230
2-chloro-6-fluoro-3-methylbenzoic acid
CID 2773668
1-(2-fluoro-3-iodo-4-methylphenyl)ethanone
CID 171022516

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-iodo-4-methylbenzoic acid?
The IUPAC name of 3-chloro-2-iodo-4-methylbenzoic acid (CID 14885550) is 3-chloro-2-iodo-4-methylbenzoic acid.
What is the SMILES notation for 3-chloro-2-iodo-4-methylbenzoic acid?
The canonical SMILES for 3-chloro-2-iodo-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(I)c1Cl.
What is the InChIKey of 3-chloro-2-iodo-4-methylbenzoic acid?
The InChIKey is WCTZCWPIMDVISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClIO2/c1-4-2-3-5(8(11)12)7(10)6(4)9/h2-3H,1H3,(H,11,12).
What are the key properties of 3-chloro-2-iodo-4-methylbenzoic acid?
3-chloro-2-iodo-4-methylbenzoic acid has a molecular weight of 296.49 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-iodo-4-methylbenzoic acid is sourced from PubChem (CID 14885550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).