5-iodo-1,3-benzodioxole-4-carboxylic acid

C8H5IO4 — CID 53382439

IUPAC5-iodo-1,3-benzodioxole-4-carboxylic acid
SMILESO=C(O)c1c(I)ccc2c1OCO2
InChIInChI=1S/C8H5IO4/c9-4-1-2-5-7(13-3-12-5)6(4)8(10)11/h1-2H,3H2,(H,10,11)
InChIKeyPSUVDLFGWJDIKZ-UHFFFAOYSA-N
MW292.03 g/mol
LogP1.72
Rot. Bonds1

About 5-iodo-1,3-benzodioxole-4-carboxylic acid

5-iodo-1,3-benzodioxole-4-carboxylic acid (PubChem CID 53382439) has the molecular formula C8H5IO4 and a molecular weight of 292.03 g/mol. Its IUPAC name is 5-iodo-1,3-benzodioxole-4-carboxylic acid.

Molecular Properties

Compound Name5-iodo-1,3-benzodioxole-4-carboxylic acid
PubChem CID53382439
Molecular FormulaC8H5IO4
Molecular Weight292.03 g/mol
Exact Mass291.92
IUPAC Name5-iodo-1,3-benzodioxole-4-carboxylic acid
SMILESO=C(O)c1c(I)ccc2c1OCO2
InChIInChI=1S/C8H5IO4/c9-4-1-2-5-7(13-3-12-5)6(4)8(10)11/h1-2H,3H2,(H,10,11)
InChIKeyPSUVDLFGWJDIKZ-UHFFFAOYSA-N
XLogP1.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.03
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-methoxy-1,3-benzodioxol-4-yl)-2-oxoacetic acid
CID 117321217
5-bromo-1,3-benzodioxole-4-carbonyl chloride
CID 23643774
6-fluoro-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 84668016
5-pentadec-1-ynyl-1,3-benzodioxole-4-carboxylic acid
CID 175639689
1,3-benzodioxole-4-carboxylic acid;1,1'-biphenyl
CID 158637985
9-(1,3-benzodioxol-5-yl)benzo[g][1,3]benzodioxole-7,8-dicarboxylic acid
CID 5273805
5-fluoro-4-iodo-1,3-benzodioxole
CID 166057679
9-(1,3-benzodioxol-5-yl)-6-methylbenzo[g][1,3]benzodioxole-7,8-dicarboxylic acid
CID 70271057
ethyl 5-bromo-1,3-benzodioxole-4-carboxylate
CID 131589797
4-(5-hydroxy-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-ol
CID 58219553
2-hydroxy-2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)acetic acid
CID 117437922
2-[1-(4-chloro-1,3-benzodioxol-5-yl)cyclopropyl]acetic acid
CID 117389760

Frequently Asked Questions

What is the IUPAC name of 5-iodo-1,3-benzodioxole-4-carboxylic acid?
The IUPAC name of 5-iodo-1,3-benzodioxole-4-carboxylic acid (CID 53382439) is 5-iodo-1,3-benzodioxole-4-carboxylic acid.
What is the SMILES notation for 5-iodo-1,3-benzodioxole-4-carboxylic acid?
The canonical SMILES for 5-iodo-1,3-benzodioxole-4-carboxylic acid is O=C(O)c1c(I)ccc2c1OCO2.
What is the InChIKey of 5-iodo-1,3-benzodioxole-4-carboxylic acid?
The InChIKey is PSUVDLFGWJDIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5IO4/c9-4-1-2-5-7(13-3-12-5)6(4)8(10)11/h1-2H,3H2,(H,10,11).
What are the key properties of 5-iodo-1,3-benzodioxole-4-carboxylic acid?
5-iodo-1,3-benzodioxole-4-carboxylic acid has a molecular weight of 292.03 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1,3-benzodioxole-4-carboxylic acid is sourced from PubChem (CID 53382439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).