5-bromo-2-iodo-3-methylbenzoic acid

C8H6BrIO2 — CID 51000141

IUPAC5-bromo-2-iodo-3-methylbenzoic acid
SMILESCc1cc(Br)cc(C(=O)O)c1I
InChIInChI=1S/C8H6BrIO2/c1-4-2-5(9)3-6(7(4)10)8(11)12/h2-3H,1H3,(H,11,12)
InChIKeyKTXSGSFUMHDBCD-UHFFFAOYSA-N
MW340.94 g/mol
LogP3.06
Rot. Bonds1

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

5-bromo-2-iodo-3-methylbenzoic acid (PubChem CID 51000141) has the molecular formula C8H6BrIO2 and a molecular weight of 340.94 g/mol. Its IUPAC name is 5-bromo-2-iodo-3-methylbenzoic acid.

Molecular Properties

Compound Name5-bromo-2-iodo-3-methylbenzoic acid
PubChem CID51000141
Molecular FormulaC8H6BrIO2
Molecular Weight340.94 g/mol
Exact Mass339.86
IUPAC Name5-bromo-2-iodo-3-methylbenzoic acid
SMILESCc1cc(Br)cc(C(=O)O)c1I
InChIInChI=1S/C8H6BrIO2/c1-4-2-5(9)3-6(7(4)10)8(11)12/h2-3H,1H3,(H,11,12)
InChIKeyKTXSGSFUMHDBCD-UHFFFAOYSA-N
XLogP3.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.94
LogP ≤ 53.06
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

2,5-dibromo-3-methylbenzoic acid
CID 11850381
1-(5-bromo-2-iodo-3-methylphenyl)-2-chloroethanone
CID 171033536
2,5-dibromobenzene-1,3-dicarboxylic acid
CID 22572011
1-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 65470007
5-bromo-2-(3-methoxypropoxy)-3-methylbenzoic acid
CID 112620911
5-bromo-2-(ethoxycarbonylamino)-3-methylbenzoic acid
CID 162371314
5-bromo-2-cyano-3-iodobenzoic acid
CID 121227817
4-bromo-2-(difluoromethyl)-6-methylbenzoic acid
CID 131347017
5-bromo-2-(1-methoxy-1-oxopropan-2-yl)oxy-3-methylbenzoic acid
CID 112620920
5-bromo-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzoic acid
CID 112620899
5-bromo-3-methyl-2-[2-(methylamino)-2-oxoethoxy]benzoic acid
CID 112620831
5-bromo-2-chloro-3-methylbenzoyl chloride
CID 51000143

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-iodo-3-methylbenzoic acid?
The IUPAC name of 5-bromo-2-iodo-3-methylbenzoic acid (CID 51000141) is 5-bromo-2-iodo-3-methylbenzoic acid.
What is the SMILES notation for 5-bromo-2-iodo-3-methylbenzoic acid?
The canonical SMILES for 5-bromo-2-iodo-3-methylbenzoic acid is Cc1cc(Br)cc(C(=O)O)c1I.
What is the InChIKey of 5-bromo-2-iodo-3-methylbenzoic acid?
The InChIKey is KTXSGSFUMHDBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrIO2/c1-4-2-5(9)3-6(7(4)10)8(11)12/h2-3H,1H3,(H,11,12).
What are the key properties of 5-bromo-2-iodo-3-methylbenzoic acid?
5-bromo-2-iodo-3-methylbenzoic acid has a molecular weight of 340.94 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-iodo-3-methylbenzoic acid is sourced from PubChem (CID 51000141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).