3-(3-iodoanilino)-3-oxopropanoic acid

C9H8INO3 — CID 62230564

IUPAC3-(3-iodoanilino)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1cccc(I)c1
InChIInChI=1S/C9H8INO3/c10-6-2-1-3-7(4-6)11-8(12)5-9(13)14/h1-4H,5H2,(H,11,12)(H,13,14)
InChIKeyAGCJHWUMXABSPP-UHFFFAOYSA-N
MW305.07 g/mol
LogP1.70
Rot. Bonds3

About 3-(3-iodoanilino)-3-oxopropanoic acid

3-(3-iodoanilino)-3-oxopropanoic acid (PubChem CID 62230564) has the molecular formula C9H8INO3 and a molecular weight of 305.07 g/mol. Its IUPAC name is 3-(3-iodoanilino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3-iodoanilino)-3-oxopropanoic acid
PubChem CID62230564
Molecular FormulaC9H8INO3
Molecular Weight305.07 g/mol
Exact Mass304.95
IUPAC Name3-(3-iodoanilino)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1cccc(I)c1
InChIInChI=1S/C9H8INO3/c10-6-2-1-3-7(4-6)11-8(12)5-9(13)14/h1-4H,5H2,(H,11,12)(H,13,14)
InChIKeyAGCJHWUMXABSPP-UHFFFAOYSA-N
XLogP1.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.07
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(3-iodophenyl)acetamide
CID 2342100
2-anilino-N-(3-iodophenyl)acetamide
CID 47107105
N-(3-iodophenyl)-3,3-diphenylpropanamide
CID 1297500
2-(3-iodoanilino)-N-phenylacetamide
CID 28829964
4-hydroxy-N-(3-iodophenyl)butanamide
CID 79204561
5-hydroxy-N-(3-iodophenyl)pentanamide
CID 79199444
(2R)-2-[[2-(3-iodoanilino)-2-oxoethyl]amino]propanoic acid
CID 83194447
2-[[2-(3-iodoanilino)-2-oxoethyl]amino]-N-methylacetamide
CID 8771974
[2-(3-iodoanilino)-2-oxoethyl] 2,2-dimethylpropanoate
CID 23939818
3-oxo-3-(3-propan-2-ylanilino)propanoic acid
CID 62230571
N-(3-iodophenyl)octanamide
CID 55026619
2-(1-hydroxycyclopentyl)-N-(3-iodophenyl)acetamide
CID 111432130

Frequently Asked Questions

What is the IUPAC name of 3-(3-iodoanilino)-3-oxopropanoic acid?
The IUPAC name of 3-(3-iodoanilino)-3-oxopropanoic acid (CID 62230564) is 3-(3-iodoanilino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(3-iodoanilino)-3-oxopropanoic acid?
The canonical SMILES for 3-(3-iodoanilino)-3-oxopropanoic acid is O=C(O)CC(=O)Nc1cccc(I)c1.
What is the InChIKey of 3-(3-iodoanilino)-3-oxopropanoic acid?
The InChIKey is AGCJHWUMXABSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8INO3/c10-6-2-1-3-7(4-6)11-8(12)5-9(13)14/h1-4H,5H2,(H,11,12)(H,13,14).
What are the key properties of 3-(3-iodoanilino)-3-oxopropanoic acid?
3-(3-iodoanilino)-3-oxopropanoic acid has a molecular weight of 305.07 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-iodoanilino)-3-oxopropanoic acid is sourced from PubChem (CID 62230564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).