2-iodo-4-methylbenzoic acid

C8H7IO2 — CID 4285392

IUPAC2-iodo-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(I)c1
InChIInChI=1S/C8H7IO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)
InChIKeyWNVUYAMRIXEZAT-UHFFFAOYSA-N
MW262.05 g/mol
LogP2.30
Rot. Bonds1

About 2-iodo-4-methylbenzoic acid

2-iodo-4-methylbenzoic acid (PubChem CID 4285392) has the molecular formula C8H7IO2 and a molecular weight of 262.05 g/mol. Its IUPAC name is 2-iodo-4-methylbenzoic acid.

Molecular Properties

Compound Name2-iodo-4-methylbenzoic acid
PubChem CID4285392
Molecular FormulaC8H7IO2
Molecular Weight262.05 g/mol
Exact Mass261.95
IUPAC Name2-iodo-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(I)c1
InChIInChI=1S/C8H7IO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)
InChIKeyWNVUYAMRIXEZAT-UHFFFAOYSA-N
XLogP2.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.05
LogP ≤ 52.30
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-iodo-4-methylphenyl)-phenylmethanone
CID 170986222
(2-iodo-4-methylphenyl)-piperidin-1-ylmethanone
CID 100523046
2-carboxy-5-methylphenolate
CID 54675829
6-methylnaphthalene-1,4-dicarboxylic acid
CID 23139708
ethane;2-hydroxy-4-methylbenzoic acid
CID 145280120
2-iodo-4-propan-2-ylbenzoic acid
CID 131312155
2-bromo-4-methylbenzoic acid;ethane
CID 143170535
2-ethyl-4-methylbenzoic acid
CID 19886963
N-benzyl-2-iodo-4-methylbenzamide
CID 100523072
2-[2-(furan-2-yl)ethyl]-4-methylbenzoic acid;furan-2-ylmethanamine;2-iodo-4-methylbenzoic acid
CID 167687756
2-iodo-N-(4-iodophenyl)-4-methylbenzamide
CID 100523539
2,4,5-triiodobenzoic acid
CID 4693340

Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-methylbenzoic acid?
The IUPAC name of 2-iodo-4-methylbenzoic acid (CID 4285392) is 2-iodo-4-methylbenzoic acid.
What is the SMILES notation for 2-iodo-4-methylbenzoic acid?
The canonical SMILES for 2-iodo-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(I)c1.
What is the InChIKey of 2-iodo-4-methylbenzoic acid?
The InChIKey is WNVUYAMRIXEZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7IO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11).
What are the key properties of 2-iodo-4-methylbenzoic acid?
2-iodo-4-methylbenzoic acid has a molecular weight of 262.05 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-methylbenzoic acid is sourced from PubChem (CID 4285392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).