2-iodosyl-5-methylbenzoic acid

C8H7IO3 — CID 3827925

IUPAC2-iodosyl-5-methylbenzoic acid
SMILESCc1ccc(I=O)c(C(=O)O)c1
InChIInChI=1S/C8H7IO3/c1-5-2-3-7(9-12)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKeyHKUFNIJAUHAKKB-UHFFFAOYSA-N
MW278.05 g/mol
LogP2.18
Rot. Bonds2

About 2-iodosyl-5-methylbenzoic acid

2-iodosyl-5-methylbenzoic acid (PubChem CID 3827925) has the molecular formula C8H7IO3 and a molecular weight of 278.05 g/mol. Its IUPAC name is 2-iodosyl-5-methylbenzoic acid.

Molecular Properties

Compound Name2-iodosyl-5-methylbenzoic acid
PubChem CID3827925
Molecular FormulaC8H7IO3
Molecular Weight278.05 g/mol
Exact Mass277.94
IUPAC Name2-iodosyl-5-methylbenzoic acid
SMILESCc1ccc(I=O)c(C(=O)O)c1
InChIInChI=1S/C8H7IO3/c1-5-2-3-7(9-12)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKeyHKUFNIJAUHAKKB-UHFFFAOYSA-N
XLogP2.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.05
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-2-iodosylbenzoic acid
CID 23357998
2-bromo-5-methylbenzoic acid;ethane
CID 142935649
5-methyl-2-(propan-2-ylamino)benzoic acid
CID 13064660
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-5-methylbenzoic acid
CID 79884479
ethane;2-hydroxy-4-methylbenzoic acid
CID 145280120
6-methylnaphthalene-1,4-dicarboxylic acid
CID 23139708
2-carboxy-5-methylphenolate
CID 54675829
2-iodo-4-methylbenzoic acid
CID 4285392
2-(chloromethyl)-5-methylbenzoic acid
CID 91883401
2-aminooxy-5-methylbenzoic acid
CID 154678313
2-cyano-5-methylbenzoic acid
CID 66570727
2-[3-(2-carboxy-4-methylanilino)anilino]-5-methylbenzoic acid
CID 10785748

Frequently Asked Questions

What is the IUPAC name of 2-iodosyl-5-methylbenzoic acid?
The IUPAC name of 2-iodosyl-5-methylbenzoic acid (CID 3827925) is 2-iodosyl-5-methylbenzoic acid.
What is the SMILES notation for 2-iodosyl-5-methylbenzoic acid?
The canonical SMILES for 2-iodosyl-5-methylbenzoic acid is Cc1ccc(I=O)c(C(=O)O)c1.
What is the InChIKey of 2-iodosyl-5-methylbenzoic acid?
The InChIKey is HKUFNIJAUHAKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7IO3/c1-5-2-3-7(9-12)6(4-5)8(10)11/h2-4H,1H3,(H,10,11).
What are the key properties of 2-iodosyl-5-methylbenzoic acid?
2-iodosyl-5-methylbenzoic acid has a molecular weight of 278.05 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodosyl-5-methylbenzoic acid is sourced from PubChem (CID 3827925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).