5-[(4-iodoanilino)methyl]-1,2-oxazole-3-carboxylic acid

C11H9IN2O3 — CID 103236781

IUPAC5-[(4-iodoanilino)methyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CNc2ccc(I)cc2)on1
InChIInChI=1S/C11H9IN2O3/c12-7-1-3-8(4-2-7)13-6-9-5-10(11(15)16)14-17-9/h1-5,13H,6H2,(H,15,16)
InChIKeyNFKAWGXOBVMUCU-UHFFFAOYSA-N
MW344.11 g/mol
LogP2.59
Rot. Bonds4

About 5-[(4-iodoanilino)methyl]-1,2-oxazole-3-carboxylic acid

5-[(4-iodoanilino)methyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 103236781) has the molecular formula C11H9IN2O3 and a molecular weight of 344.11 g/mol. Its IUPAC name is 5-[(4-iodoanilino)methyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-iodoanilino)methyl]-1,2-oxazole-3-carboxylic acid
PubChem CID103236781
Molecular FormulaC11H9IN2O3
Molecular Weight344.11 g/mol
Exact Mass343.97
IUPAC Name5-[(4-iodoanilino)methyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CNc2ccc(I)cc2)on1
InChIInChI=1S/C11H9IN2O3/c12-7-1-3-8(4-2-7)13-6-9-5-10(11(15)16)14-17-9/h1-5,13H,6H2,(H,15,16)
InChIKeyNFKAWGXOBVMUCU-UHFFFAOYSA-N
XLogP2.59
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.11
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-bromo-3-methylanilino)methyl]-1,2-oxazole-3-carboxylic acid
CID 103232915
5-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103261415
5-[[2-(trifluoromethoxy)anilino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103233523
5-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103246275
5-[(5-bromo-2-cyanoanilino)methyl]-1,2-oxazole-3-carboxylic acid
CID 107799384
5-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103264538
5-[(4-hydroxybutylamino)methyl]-1,2-oxazole-3-carboxylic acid
CID 106842840
2-[(4-iodoanilino)methyl]furan-3-carboxylic acid
CID 103236756
5-[[(5-chlorothiophen-2-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103254641
5-[[2-(carbamoylamino)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103262446
5-[(pyridazin-3-ylmethylamino)methyl]-1,2-oxazole-3-carboxylic acid
CID 106896708
5-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103238431

Frequently Asked Questions

What is the IUPAC name of 5-[(4-iodoanilino)methyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(4-iodoanilino)methyl]-1,2-oxazole-3-carboxylic acid (CID 103236781) is 5-[(4-iodoanilino)methyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(4-iodoanilino)methyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(4-iodoanilino)methyl]-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(CNc2ccc(I)cc2)on1.
What is the InChIKey of 5-[(4-iodoanilino)methyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is NFKAWGXOBVMUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9IN2O3/c12-7-1-3-8(4-2-7)13-6-9-5-10(11(15)16)14-17-9/h1-5,13H,6H2,(H,15,16).
What are the key properties of 5-[(4-iodoanilino)methyl]-1,2-oxazole-3-carboxylic acid?
5-[(4-iodoanilino)methyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 344.11 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-iodoanilino)methyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 103236781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).