3-(5-bromo-2-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid

C13H16BrNO4 — CID 115163982

IUPAC3-(5-bromo-2-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid
SMILESCOc1ccc(Br)cc1N(C)C(=O)C(C)(C)C(=O)O
InChIInChI=1S/C13H16BrNO4/c1-13(2,12(17)18)11(16)15(3)9-7-8(14)5-6-10(9)19-4/h5-7H,1-4H3,(H,17,18)
InChIKeyJDDWJFWBNDRQTJ-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.53
Rot. Bonds4

About 3-(5-bromo-2-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid

3-(5-bromo-2-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 115163982) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(5-bromo-2-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid
PubChem CID115163982
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name3-(5-bromo-2-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid
SMILESCOc1ccc(Br)cc1N(C)C(=O)C(C)(C)C(=O)O
InChIInChI=1S/C13H16BrNO4/c1-13(2,12(17)18)11(16)15(3)9-7-8(14)5-6-10(9)19-4/h5-7H,1-4H3,(H,17,18)
InChIKeyJDDWJFWBNDRQTJ-UHFFFAOYSA-N
XLogP2.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(5-bromo-2-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-bromo-2-methoxyphenyl)-N-methylcarbamoyl bromide
CID 115193399
N-(5-bromo-2-methoxyphenyl)-N-methyl-2-oxoacetamide
CID 115166038
2-amino-N-(5-bromo-2-methoxyphenyl)-N-methylacetamide
CID 82502070
4-(5-bromo-2-methoxy-N-methylanilino)-3,3-dimethylbutanoic acid
CID 115220273
N-(5-bromo-2-methoxyphenyl)-3-chloro-N-methylpropanamide
CID 115162399
N-(5-bromo-2-methoxyphenyl)-N-methyl-3-sulfanylpropanamide
CID 115167730
3-(5-bromo-2-methoxy-N-methylanilino)-2,2-dimethylpropan-1-ol
CID 115135209
N-(5-bromo-2-methoxyphenyl)-2-(hydroxymethyl)-N-methylbutanamide
CID 115186443
2-amino-N-(5-bromo-2-methoxyphenyl)-3-hydroxy-N-methylpropanamide
CID 115179710
3-amino-N-(5-bromo-2-methoxyphenyl)-N,2-dimethylpropanamide
CID 115153548
3-(2-bromo-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 115164003
4-(5-bromo-2-methoxy-N-methylanilino)butanoic acid
CID 115218519

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-(5-bromo-2-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid (CID 115163982) is 3-(5-bromo-2-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(5-bromo-2-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-(5-bromo-2-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid is COc1ccc(Br)cc1N(C)C(=O)C(C)(C)C(=O)O.
What is the InChIKey of 3-(5-bromo-2-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is JDDWJFWBNDRQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-13(2,12(17)18)11(16)15(3)9-7-8(14)5-6-10(9)19-4/h5-7H,1-4H3,(H,17,18).
What are the key properties of 3-(5-bromo-2-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid?
3-(5-bromo-2-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 330.18 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 115163982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).