2-[(4-iodoanilino)methyl]furan-3-carboxylic acid

C12H10INO3 — CID 103236756

IUPAC2-[(4-iodoanilino)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1CNc1ccc(I)cc1
InChIInChI=1S/C12H10INO3/c13-8-1-3-9(4-2-8)14-7-11-10(12(15)16)5-6-17-11/h1-6,14H,7H2,(H,15,16)
InChIKeyOHETYZGUPYYEOC-UHFFFAOYSA-N
MW343.12 g/mol
LogP3.19
Rot. Bonds4

About 2-[(4-iodoanilino)methyl]furan-3-carboxylic acid

2-[(4-iodoanilino)methyl]furan-3-carboxylic acid (PubChem CID 103236756) has the molecular formula C12H10INO3 and a molecular weight of 343.12 g/mol. Its IUPAC name is 2-[(4-iodoanilino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-iodoanilino)methyl]furan-3-carboxylic acid
PubChem CID103236756
Molecular FormulaC12H10INO3
Molecular Weight343.12 g/mol
Exact Mass342.97
IUPAC Name2-[(4-iodoanilino)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1CNc1ccc(I)cc1
InChIInChI=1S/C12H10INO3/c13-8-1-3-9(4-2-8)14-7-11-10(12(15)16)5-6-17-11/h1-6,14H,7H2,(H,15,16)
InChIKeyOHETYZGUPYYEOC-UHFFFAOYSA-N
XLogP3.19
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.12
LogP ≤ 53.19
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

2-[(4-methylsulfonylanilino)methyl]furan-3-carboxylic acid
CID 103233929
2-[(3-propan-2-ylanilino)methyl]furan-3-carboxylic acid
CID 103236549
2-[(2-hydroxyethylamino)methyl]furan-3-carboxylic acid
CID 103238234
2-[(2-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid
CID 114264135
2-[[2-(dimethylamino)anilino]methyl]furan-3-carboxylic acid
CID 106760141
2-[(2,3,5-trifluoroanilino)methyl]furan-3-carboxylic acid
CID 103249632
2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 103253069
2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]furan-3-carboxylic acid
CID 103252554
2-[(2-bromo-4-methylanilino)methyl]furan-3-carboxylic acid
CID 103231652
2-[(2-bromo-5-chloroanilino)methyl]furan-3-carboxylic acid
CID 103259571
2-[(3-chloro-2-fluoroanilino)methyl]furan-3-carboxylic acid
CID 103236435
2-[[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]methyl]furan-3-carboxylic acid
CID 103262470

Frequently Asked Questions

What is the IUPAC name of 2-[(4-iodoanilino)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(4-iodoanilino)methyl]furan-3-carboxylic acid (CID 103236756) is 2-[(4-iodoanilino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(4-iodoanilino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(4-iodoanilino)methyl]furan-3-carboxylic acid is O=C(O)c1ccoc1CNc1ccc(I)cc1.
What is the InChIKey of 2-[(4-iodoanilino)methyl]furan-3-carboxylic acid?
The InChIKey is OHETYZGUPYYEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10INO3/c13-8-1-3-9(4-2-8)14-7-11-10(12(15)16)5-6-17-11/h1-6,14H,7H2,(H,15,16).
What are the key properties of 2-[(4-iodoanilino)methyl]furan-3-carboxylic acid?
2-[(4-iodoanilino)methyl]furan-3-carboxylic acid has a molecular weight of 343.12 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-iodoanilino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103236756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).