3-(3-iodo-4-methylanilino)-2-methyl-3-oxopropanoic acid

C11H12INO3 — CID 114897853

IUPAC3-(3-iodo-4-methylanilino)-2-methyl-3-oxopropanoic acid
SMILESCc1ccc(NC(=O)C(C)C(=O)O)cc1I
InChIInChI=1S/C11H12INO3/c1-6-3-4-8(5-9(6)12)13-10(14)7(2)11(15)16/h3-5,7H,1-2H3,(H,13,14)(H,15,16)
InChIKeyCXXQXXQEVIHHLV-UHFFFAOYSA-N
MW333.13 g/mol
LogP2.26
Rot. Bonds3

About 3-(3-iodo-4-methylanilino)-2-methyl-3-oxopropanoic acid

3-(3-iodo-4-methylanilino)-2-methyl-3-oxopropanoic acid (PubChem CID 114897853) has the molecular formula C11H12INO3 and a molecular weight of 333.13 g/mol. Its IUPAC name is 3-(3-iodo-4-methylanilino)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3-iodo-4-methylanilino)-2-methyl-3-oxopropanoic acid
PubChem CID114897853
Molecular FormulaC11H12INO3
Molecular Weight333.13 g/mol
Exact Mass332.99
IUPAC Name3-(3-iodo-4-methylanilino)-2-methyl-3-oxopropanoic acid
SMILESCc1ccc(NC(=O)C(C)C(=O)O)cc1I
InChIInChI=1S/C11H12INO3/c1-6-3-4-8(5-9(6)12)13-10(14)7(2)11(15)16/h3-5,7H,1-2H3,(H,13,14)(H,15,16)
InChIKeyCXXQXXQEVIHHLV-UHFFFAOYSA-N
XLogP2.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.13
LogP ≤ 52.26
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

N-(3-iodo-4-methylphenyl)-2-(methylamino)propanamide
CID 62637660
(2S)-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpropanamide
CID 38913647
(2R)-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpropanamide
CID 38913650
3-amino-N-(3-iodo-4-methylphenyl)-2-methylpropanamide
CID 62671199
2-amino-N-(3-iodo-4-methylphenyl)butanamide
CID 43707975
2-cyano-N-(3-iodo-4-methylphenyl)-3-methylbutanamide
CID 114257384
3-(3-iodoanilino)-2-methyl-3-oxopropanoic acid
CID 114897091
3-(4-acetamidoanilino)-2-methyl-3-oxopropanoic acid
CID 114897099
3-(3,4-difluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114896864
3-[(3-iodo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 114257758
(2R)-2-amino-N-(3-iodo-4-methylphenyl)-3-phenylpropanamide
CID 78985668
N-(3-iodo-4-methylphenyl)-3-phenylprop-2-ynamide
CID 114257133

Frequently Asked Questions

What is the IUPAC name of 3-(3-iodo-4-methylanilino)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(3-iodo-4-methylanilino)-2-methyl-3-oxopropanoic acid (CID 114897853) is 3-(3-iodo-4-methylanilino)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(3-iodo-4-methylanilino)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(3-iodo-4-methylanilino)-2-methyl-3-oxopropanoic acid is Cc1ccc(NC(=O)C(C)C(=O)O)cc1I.
What is the InChIKey of 3-(3-iodo-4-methylanilino)-2-methyl-3-oxopropanoic acid?
The InChIKey is CXXQXXQEVIHHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12INO3/c1-6-3-4-8(5-9(6)12)13-10(14)7(2)11(15)16/h3-5,7H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-(3-iodo-4-methylanilino)-2-methyl-3-oxopropanoic acid?
3-(3-iodo-4-methylanilino)-2-methyl-3-oxopropanoic acid has a molecular weight of 333.13 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-iodo-4-methylanilino)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114897853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).