3-(3-iodoanilino)-2-methyl-3-oxopropanoic acid

C10H10INO3 — CID 114897091

IUPAC3-(3-iodoanilino)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)Nc1cccc(I)c1
InChIInChI=1S/C10H10INO3/c1-6(10(14)15)9(13)12-8-4-2-3-7(11)5-8/h2-6H,1H3,(H,12,13)(H,14,15)
InChIKeyJAHKJHYVJFLLBN-UHFFFAOYSA-N
MW319.10 g/mol
LogP1.95
Rot. Bonds3

About 3-(3-iodoanilino)-2-methyl-3-oxopropanoic acid

3-(3-iodoanilino)-2-methyl-3-oxopropanoic acid (PubChem CID 114897091) has the molecular formula C10H10INO3 and a molecular weight of 319.10 g/mol. Its IUPAC name is 3-(3-iodoanilino)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3-iodoanilino)-2-methyl-3-oxopropanoic acid
PubChem CID114897091
Molecular FormulaC10H10INO3
Molecular Weight319.10 g/mol
Exact Mass318.97
IUPAC Name3-(3-iodoanilino)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)Nc1cccc(I)c1
InChIInChI=1S/C10H10INO3/c1-6(10(14)15)9(13)12-8-4-2-3-7(11)5-8/h2-6H,1H3,(H,12,13)(H,14,15)
InChIKeyJAHKJHYVJFLLBN-UHFFFAOYSA-N
XLogP1.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.10
LogP ≤ 51.95
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

(2S)-2-hydroxy-N-(3-iodophenyl)propanamide
CID 130653575
(2S)-2-amino-N-(3-iodophenyl)propanamide
CID 28882940
2-cyclopropyl-N-(3-iodophenyl)propanamide
CID 79507143
3-(3-iodo-4-methylanilino)-2-methyl-3-oxopropanoic acid
CID 114897853
2-methyl-3-oxo-3-(pyridin-4-ylamino)propanoic acid
CID 114898162
(2R)-2-[[2-(3-iodoanilino)-2-oxoethyl]amino]propanoic acid
CID 83194447
2-[[(3-iodophenyl)carbamoylamino]methyl]-3-methylbutanoic acid
CID 65219781
3-(3,4-difluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114896864
(2S)-2-(3-chlorophenoxy)-N-(3-iodophenyl)propanamide
CID 1313423
3-(4-acetamidoanilino)-2-methyl-3-oxopropanoic acid
CID 114897099
2-amino-N-(3-iodophenyl)-3-phenylpropanamide
CID 43124635
3-(3-iodoanilino)-3-oxopropanoic acid
CID 62230564

Frequently Asked Questions

What is the IUPAC name of 3-(3-iodoanilino)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(3-iodoanilino)-2-methyl-3-oxopropanoic acid (CID 114897091) is 3-(3-iodoanilino)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(3-iodoanilino)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(3-iodoanilino)-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)Nc1cccc(I)c1.
What is the InChIKey of 3-(3-iodoanilino)-2-methyl-3-oxopropanoic acid?
The InChIKey is JAHKJHYVJFLLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10INO3/c1-6(10(14)15)9(13)12-8-4-2-3-7(11)5-8/h2-6H,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-(3-iodoanilino)-2-methyl-3-oxopropanoic acid?
3-(3-iodoanilino)-2-methyl-3-oxopropanoic acid has a molecular weight of 319.10 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-iodoanilino)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114897091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).