3-formyl-2-iodobenzoic acid

C8H5IO3 — CID 71422161

IUPAC3-formyl-2-iodobenzoic acid
SMILESO=Cc1cccc(C(=O)O)c1I
InChIInChI=1S/C8H5IO3/c9-7-5(4-10)2-1-3-6(7)8(11)12/h1-4H,(H,11,12)
InChIKeyYISUSKYRZNWKLO-UHFFFAOYSA-N
MW276.03 g/mol
LogP1.80
Rot. Bonds2

About 3-formyl-2-iodobenzoic acid

3-formyl-2-iodobenzoic acid (PubChem CID 71422161) has the molecular formula C8H5IO3 and a molecular weight of 276.03 g/mol. Its IUPAC name is 3-formyl-2-iodobenzoic acid.

Molecular Properties

Compound Name3-formyl-2-iodobenzoic acid
PubChem CID71422161
Molecular FormulaC8H5IO3
Molecular Weight276.03 g/mol
Exact Mass275.93
IUPAC Name3-formyl-2-iodobenzoic acid
SMILESO=Cc1cccc(C(=O)O)c1I
InChIInChI=1S/C8H5IO3/c9-7-5(4-10)2-1-3-6(7)8(11)12/h1-4H,(H,11,12)
InChIKeyYISUSKYRZNWKLO-UHFFFAOYSA-N
XLogP1.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.03
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-formyl-2-iodobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-iodobenzene-1,3-dicarboxylic acid;dihydrochloride
CID 174964357
aluminum tris(2-carboxy-6-formylphenolate)
CID 173060925
2-formylbenzoic acid;methoxymethane
CID 90858085
3-formyl-2-(2-formylphenyl)benzoic acid
CID 87124248
3-amino-2-iodobenzoic acid
CID 22266658
2-(3-formyl-2-phenylbenzoyl)benzoic acid
CID 54165069
2-formylbenzoyl iodide
CID 88830490
2-(2-formylanilino)benzoic acid
CID 54432432
2,3-dibenzoylbenzaldehyde
CID 54496315
formic acid;phthalic acid
CID 159829564
1,8-diformylnaphthalene-2-carboxylic acid
CID 87507167
3-acetyl-2-hydroxybenzaldehyde
CID 10975813

Frequently Asked Questions

What is the IUPAC name of 3-formyl-2-iodobenzoic acid?
The IUPAC name of 3-formyl-2-iodobenzoic acid (CID 71422161) is 3-formyl-2-iodobenzoic acid.
What is the SMILES notation for 3-formyl-2-iodobenzoic acid?
The canonical SMILES for 3-formyl-2-iodobenzoic acid is O=Cc1cccc(C(=O)O)c1I.
What is the InChIKey of 3-formyl-2-iodobenzoic acid?
The InChIKey is YISUSKYRZNWKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5IO3/c9-7-5(4-10)2-1-3-6(7)8(11)12/h1-4H,(H,11,12).
What are the key properties of 3-formyl-2-iodobenzoic acid?
3-formyl-2-iodobenzoic acid has a molecular weight of 276.03 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-2-iodobenzoic acid is sourced from PubChem (CID 71422161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).