3-chloro-6-iodo-1-benzofuran-2-carboxylic acid

C9H4ClIO3 — CID 135184023

IUPAC3-chloro-6-iodo-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2cc(I)ccc2c1Cl
InChIInChI=1S/C9H4ClIO3/c10-7-5-2-1-4(11)3-6(5)14-8(7)9(12)13/h1-3H,(H,12,13)
InChIKeyYPJDFSFVXFVUQX-UHFFFAOYSA-N
MW322.49 g/mol
LogP3.39
Rot. Bonds1

About 3-chloro-6-iodo-1-benzofuran-2-carboxylic acid

3-chloro-6-iodo-1-benzofuran-2-carboxylic acid (PubChem CID 135184023) has the molecular formula C9H4ClIO3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 3-chloro-6-iodo-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-6-iodo-1-benzofuran-2-carboxylic acid
PubChem CID135184023
Molecular FormulaC9H4ClIO3
Molecular Weight322.49 g/mol
Exact Mass321.89
IUPAC Name3-chloro-6-iodo-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2cc(I)ccc2c1Cl
InChIInChI=1S/C9H4ClIO3/c10-7-5-2-1-4(11)3-6(5)14-8(7)9(12)13/h1-3H,(H,12,13)
InChIKeyYPJDFSFVXFVUQX-UHFFFAOYSA-N
XLogP3.39
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.39
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

3,5-dichloro-1-benzofuran-2-carboxylic acid
CID 124505874
3-chloro-5-methyl-1-benzofuran-2-carboxylic acid
CID 82394773
3-tert-butyl-6-chloro-1-benzofuran-2-carboxylic acid
CID 178121475
ethyl 7-iodo-4-oxochromene-2-carboxylate
CID 119089265
3-chloro-4,6-dimethyl-1-benzofuran-2-carboxylic acid
CID 141393833
6-methyl-3-propan-2-yl-1-benzofuran-2-carboxylic acid
CID 21450597
3-hydroxy-6-methoxy-1-benzofuran-2-carboxylic acid
CID 54725263
6-iodo-1-benzofuran-3-ol
CID 123196484
ethyl 6-chloro-3-iodo-1-benzofuran-2-carboxylate
CID 168780929
3-chloro-4-oxo-6-phenylpyran-2-carboxylic acid
CID 15578420
5-chloro-3-(4-methylphenyl)-2-benzofuran-1-carboxylic acid
CID 67797689
2-(3,6-diiodoanthracen-9-yl)-2-oxoacetaldehyde
CID 174804513

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-iodo-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-chloro-6-iodo-1-benzofuran-2-carboxylic acid (CID 135184023) is 3-chloro-6-iodo-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-chloro-6-iodo-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-chloro-6-iodo-1-benzofuran-2-carboxylic acid is O=C(O)c1oc2cc(I)ccc2c1Cl.
What is the InChIKey of 3-chloro-6-iodo-1-benzofuran-2-carboxylic acid?
The InChIKey is YPJDFSFVXFVUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClIO3/c10-7-5-2-1-4(11)3-6(5)14-8(7)9(12)13/h1-3H,(H,12,13).
What are the key properties of 3-chloro-6-iodo-1-benzofuran-2-carboxylic acid?
3-chloro-6-iodo-1-benzofuran-2-carboxylic acid has a molecular weight of 322.49 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-iodo-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 135184023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).