2-ethyl-3-iodobenzoic acid

C9H9IO2 — CID 22121847

IUPAC2-ethyl-3-iodobenzoic acid
SMILESCCc1c(I)cccc1C(=O)O
InChIInChI=1S/C9H9IO2/c1-2-6-7(9(11)12)4-3-5-8(6)10/h3-5H,2H2,1H3,(H,11,12)
InChIKeyOYJAWGFBSIJECU-UHFFFAOYSA-N
MW276.07 g/mol
LogP2.55
Rot. Bonds2

About 2-ethyl-3-iodobenzoic acid

2-ethyl-3-iodobenzoic acid (PubChem CID 22121847) has the molecular formula C9H9IO2 and a molecular weight of 276.07 g/mol. Its IUPAC name is 2-ethyl-3-iodobenzoic acid.

Molecular Properties

Compound Name2-ethyl-3-iodobenzoic acid
PubChem CID22121847
Molecular FormulaC9H9IO2
Molecular Weight276.07 g/mol
Exact Mass275.96
IUPAC Name2-ethyl-3-iodobenzoic acid
SMILESCCc1c(I)cccc1C(=O)O
InChIInChI=1S/C9H9IO2/c1-2-6-7(9(11)12)4-3-5-8(6)10/h3-5H,2H2,1H3,(H,11,12)
InChIKeyOYJAWGFBSIJECU-UHFFFAOYSA-N
XLogP2.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.07
LogP ≤ 52.55
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-ethyl-3-(hydroxymethyl)benzoic acid
CID 141102852
3-borono-2-ethylbenzoic acid
CID 69482595
3-amino-2-ethylbenzoic acid
CID 18185344
2-ethyl-3-fluorobenzoic acid
CID 52911005
1-chloro-3-iodobenzene;2-ethylbenzene-1,3-dicarboxylic acid
CID 174408447
3-amino-2-ethyl-4-iodobenzoic acid
CID 69226791
2-ethyl-3-propan-2-ylbenzoic acid
CID 89352889
3-ethenyl-2-ethylbenzoic acid
CID 70289721
2-ethyl-3-(ethylcarbamoyl)benzoic acid
CID 169449850
2-ethyl-3-(2-hydroxypropan-2-yl)benzoic acid
CID 57076589
2-(bromomethyl)-3-ethylbenzoic acid
CID 66619635
3-(1-aminoethyl)-2-ethylbenzoic acid
CID 55295988

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-iodobenzoic acid?
The IUPAC name of 2-ethyl-3-iodobenzoic acid (CID 22121847) is 2-ethyl-3-iodobenzoic acid.
What is the SMILES notation for 2-ethyl-3-iodobenzoic acid?
The canonical SMILES for 2-ethyl-3-iodobenzoic acid is CCc1c(I)cccc1C(=O)O.
What is the InChIKey of 2-ethyl-3-iodobenzoic acid?
The InChIKey is OYJAWGFBSIJECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IO2/c1-2-6-7(9(11)12)4-3-5-8(6)10/h3-5H,2H2,1H3,(H,11,12).
What are the key properties of 2-ethyl-3-iodobenzoic acid?
2-ethyl-3-iodobenzoic acid has a molecular weight of 276.07 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-iodobenzoic acid is sourced from PubChem (CID 22121847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).