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

C12H14BrNO3 — CID 115164003

IUPAC3-(2-bromo-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid
SMILESCN(C(=O)C(C)(C)C(=O)O)c1ccccc1Br
InChIInChI=1S/C12H14BrNO3/c1-12(2,11(16)17)10(15)14(3)9-7-5-4-6-8(9)13/h4-7H,1-3H3,(H,16,17)
InChIKeyZLIOIMDEPYCPTH-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.52
Rot. Bonds3

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

3-(2-bromo-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 115164003) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 3-(2-bromo-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-bromo-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid
PubChem CID115164003
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name3-(2-bromo-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid
SMILESCN(C(=O)C(C)(C)C(=O)O)c1ccccc1Br
InChIInChI=1S/C12H14BrNO3/c1-12(2,11(16)17)10(15)14(3)9-7-5-4-6-8(9)13/h4-7H,1-3H3,(H,16,17)
InChIKeyZLIOIMDEPYCPTH-UHFFFAOYSA-N
XLogP2.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2-bromo-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

3-(N,2-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82821859
3-[1-benzofuran-3-yl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 115164001
3-(5-bromo-2-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 115163982
5-(2-bromo-N-methylanilino)-5-oxopentanoic acid
CID 115163855
N-(2-bromophenyl)-N-methyl-3-phenylpropanamide
CID 66744699
trans-(1S,2S)-2-[(2-bromophenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 46930368
N-(2-bromophenyl)-2-cyano-N-methylacetamide
CID 83548486
N-(2-bromophenyl)-N-methylhydroxylamine
CID 58554811
3-amino-N-(2-bromophenyl)-N-methylbutanamide
CID 115154147
2,2-dimethyl-3-oxo-3-(N,2,4,6-tetramethylanilino)propanoic acid
CID 115163983
tert-butyl N,N-bis(2-bromophenyl)carbamate
CID 101464564
N-benzoyl-N-(2-bromophenyl)benzamide
CID 10595916

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-(2-bromo-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid (CID 115164003) is 3-(2-bromo-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(2-bromo-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-(2-bromo-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid is CN(C(=O)C(C)(C)C(=O)O)c1ccccc1Br.
What is the InChIKey of 3-(2-bromo-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is ZLIOIMDEPYCPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-12(2,11(16)17)10(15)14(3)9-7-5-4-6-8(9)13/h4-7H,1-3H3,(H,16,17).
What are the key properties of 3-(2-bromo-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid?
3-(2-bromo-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 300.15 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 115164003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).