5-chloro-3-iodo-2-methylbenzoic acid

C8H6ClIO2 — CID 82883475

IUPAC5-chloro-3-iodo-2-methylbenzoic acid
SMILESCc1c(I)cc(Cl)cc1C(=O)O
InChIInChI=1S/C8H6ClIO2/c1-4-6(8(11)12)2-5(9)3-7(4)10/h2-3H,1H3,(H,11,12)
InChIKeyJVDRDJGARBNRQI-UHFFFAOYSA-N
MW296.49 g/mol
LogP2.95
Rot. Bonds1

About 5-chloro-3-iodo-2-methylbenzoic acid

5-chloro-3-iodo-2-methylbenzoic acid (PubChem CID 82883475) has the molecular formula C8H6ClIO2 and a molecular weight of 296.49 g/mol. Its IUPAC name is 5-chloro-3-iodo-2-methylbenzoic acid.

Molecular Properties

Compound Name5-chloro-3-iodo-2-methylbenzoic acid
PubChem CID82883475
Molecular FormulaC8H6ClIO2
Molecular Weight296.49 g/mol
Exact Mass295.91
IUPAC Name5-chloro-3-iodo-2-methylbenzoic acid
SMILESCc1c(I)cc(Cl)cc1C(=O)O
InChIInChI=1S/C8H6ClIO2/c1-4-6(8(11)12)2-5(9)3-7(4)10/h2-3H,1H3,(H,11,12)
InChIKeyJVDRDJGARBNRQI-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

2-amino-5-chloro-3-iodobenzoic acid
CID 53441656
5-chloro-3-iodo-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 167721321
4-chloro-5,6-dimethylbenzene-1,3-dicarboxylic acid
CID 174519549
5-chloro-3-fluoro-2-iodobenzoic acid
CID 171001878
5-chloro-2-fluoro-3-methylbenzoic acid
CID 79002360
5-chloro-2-methylpyridin-1-ium-3-carboxylic acid chloride
CID 91927853
5-chloro-2-isocyanato-3-methylbenzoic acid
CID 169355726
2-amino-5-chloro-3-iodo-4-methylbenzoic acid
CID 87269500
5-chloro-4-cyano-2,3-dimethylbenzoic acid
CID 164586816
2-(4-chloro-2-iodo-6-methylphenyl)acetic acid
CID 86229802
4-(4,5-dicarboxy-2-iodophenyl)-5-iodophthalic acid
CID 18997319
3-(1-amino-1-oxopropan-2-yl)sulfonyl-5-chloro-2-methylbenzoic acid
CID 82890696

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-iodo-2-methylbenzoic acid?
The IUPAC name of 5-chloro-3-iodo-2-methylbenzoic acid (CID 82883475) is 5-chloro-3-iodo-2-methylbenzoic acid.
What is the SMILES notation for 5-chloro-3-iodo-2-methylbenzoic acid?
The canonical SMILES for 5-chloro-3-iodo-2-methylbenzoic acid is Cc1c(I)cc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-3-iodo-2-methylbenzoic acid?
The InChIKey is JVDRDJGARBNRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClIO2/c1-4-6(8(11)12)2-5(9)3-7(4)10/h2-3H,1H3,(H,11,12).
What are the key properties of 5-chloro-3-iodo-2-methylbenzoic acid?
5-chloro-3-iodo-2-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 5-chloro-3-iodo-2-methylbenzoic acid is sourced from PubChem (CID 82883475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).