5-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid

C16H12INO3 — CID 103236995

IUPAC5-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(CNc3ccccc3I)ccc2o1
InChIInChI=1S/C16H12INO3/c17-12-3-1-2-4-13(12)18-9-10-5-6-14-11(7-10)8-15(21-14)16(19)20/h1-8,18H,9H2,(H,19,20)
InChIKeyFKGKCVNLKMTXSP-UHFFFAOYSA-N
MW393.18 g/mol
LogP4.35
Rot. Bonds4

About 5-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid

5-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 103236995) has the molecular formula C16H12INO3 and a molecular weight of 393.18 g/mol. Its IUPAC name is 5-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID103236995
Molecular FormulaC16H12INO3
Molecular Weight393.18 g/mol
Exact Mass392.99
IUPAC Name5-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(CNc3ccccc3I)ccc2o1
InChIInChI=1S/C16H12INO3/c17-12-3-1-2-4-13(12)18-9-10-5-6-14-11(7-10)8-15(21-14)16(19)20/h1-8,18H,9H2,(H,19,20)
InChIKeyFKGKCVNLKMTXSP-UHFFFAOYSA-N
XLogP4.35
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.18
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-iodoanilino)methyl]benzoic acid
CID 62217620
5-[(4-methylanilino)methyl]-1-benzofuran-2-carboxylic acid
CID 103234858
5-[(methoxyamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103254337
5-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzofuran-2-carboxylic acid
CID 107853984
5-(benzenesulfinylmethyl)-1-benzofuran-2-carboxylic acid
CID 65295655
5-[(furan-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103235151
4-[(2-iodoanilino)methyl]benzene-1,2-diol
CID 28978220
1-N-benzyl-2-iodobenzene-1,4-diamine
CID 66093524
2-iodo-N-[(4-methylphenyl)methyl]aniline
CID 28878568
5-amino-N-benzyl-1-benzofuran-2-carboxamide
CID 61089712
5-(2-oxopropoxy)-1-benzofuran-2-carboxylic acid
CID 169229514
3-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid
CID 103236953

Frequently Asked Questions

What is the IUPAC name of 5-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid (CID 103236995) is 5-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid is O=C(O)c1cc2cc(CNc3ccccc3I)ccc2o1.
What is the InChIKey of 5-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is FKGKCVNLKMTXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12INO3/c17-12-3-1-2-4-13(12)18-9-10-5-6-14-11(7-10)8-15(21-14)16(19)20/h1-8,18H,9H2,(H,19,20).
What are the key properties of 5-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid?
5-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 393.18 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 103236995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).