3-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid

C16H12INO3 — CID 103236953

IUPAC3-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1CNc1ccccc1I
InChIInChI=1S/C16H12INO3/c17-12-6-2-3-7-13(12)18-9-11-10-5-1-4-8-14(10)21-15(11)16(19)20/h1-8,18H,9H2,(H,19,20)
InChIKeyTWHLTBUXTXNSQL-UHFFFAOYSA-N
MW393.18 g/mol
LogP4.35
Rot. Bonds4

About 3-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid

3-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 103236953) has the molecular formula C16H12INO3 and a molecular weight of 393.18 g/mol. Its IUPAC name is 3-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID103236953
Molecular FormulaC16H12INO3
Molecular Weight393.18 g/mol
Exact Mass392.99
IUPAC Name3-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1CNc1ccccc1I
InChIInChI=1S/C16H12INO3/c17-12-6-2-3-7-13(12)18-9-11-10-5-1-4-8-14(10)21-15(11)16(19)20/h1-8,18H,9H2,(H,19,20)
InChIKeyTWHLTBUXTXNSQL-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

3-[(2-methylbut-3-yn-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103252039
3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103256685
3-(propylaminomethyl)-1-benzofuran-2-carboxylic acid
CID 103235081
3-[(2,2,2-trifluoroethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103235292
3-[[4-(2,2,2-trifluoroacetyl)anilino]methyl]-1-benzofuran-2-carboxylic acid
CID 142797447
3-[(piperidin-1-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103261159
3-[[(2-methoxy-2-methylpropyl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103266028
3-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103237368
3-[(morpholin-4-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103261025
3-[(dicyclopropylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103247350
3-[(oxan-4-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103239302
3-[(2-methylsulfonylethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103240227

Frequently Asked Questions

What is the IUPAC name of 3-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid (CID 103236953) is 3-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid is O=C(O)c1oc2ccccc2c1CNc1ccccc1I.
What is the InChIKey of 3-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is TWHLTBUXTXNSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12INO3/c17-12-6-2-3-7-13(12)18-9-11-10-5-1-4-8-14(10)21-15(11)16(19)20/h1-8,18H,9H2,(H,19,20).
What are the key properties of 3-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid?
3-[(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 3-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 103236953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).