4-(3-bromo-N-methylanilino)-2,2-dimethyl-4-oxobutanoic acid

C13H16BrNO3 — CID 115165263

IUPAC4-(3-bromo-N-methylanilino)-2,2-dimethyl-4-oxobutanoic acid
SMILESCN(C(=O)CC(C)(C)C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C13H16BrNO3/c1-13(2,12(17)18)8-11(16)15(3)10-6-4-5-9(14)7-10/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyXGIQEVKFKVMPGU-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.91
Rot. Bonds4

About 4-(3-bromo-N-methylanilino)-2,2-dimethyl-4-oxobutanoic acid

4-(3-bromo-N-methylanilino)-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 115165263) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 4-(3-bromo-N-methylanilino)-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-bromo-N-methylanilino)-2,2-dimethyl-4-oxobutanoic acid
PubChem CID115165263
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name4-(3-bromo-N-methylanilino)-2,2-dimethyl-4-oxobutanoic acid
SMILESCN(C(=O)CC(C)(C)C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C13H16BrNO3/c1-13(2,12(17)18)8-11(16)15(3)10-6-4-5-9(14)7-10/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyXGIQEVKFKVMPGU-UHFFFAOYSA-N
XLogP2.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(3-bromo-N-methylanilino)-2,2-dimethyl-4-oxobutanoic 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-(3-bromophenyl)-N,2,2-trimethylpropanamide
CID 172560742
3-(3-bromo-N-methylanilino)-3-methylbutanoic acid
CID 117042384
4-(3-bromo-N-methylanilino)-2-methyl-4-oxobutanoic acid
CID 115165040
N-(3-bromophenyl)-N-methylcarbamoyl bromide
CID 115193496
4-(4-chloro-N-methylanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 115165254
3-[(3-bromophenyl)-methylcarbamoyl]benzoic acid
CID 115165495
2-(3-bromophenyl)-N-methyl-N-phenylacetamide
CID 22341541
N-(3-bromophenyl)-1-(hydroxymethyl)-N-methylcyclopropane-1-carboxamide
CID 115182178
N-(3-bromophenyl)-N-methylprop-2-ynamide
CID 130659155
N-(3-bromophenyl)-2-hydroxy-N-methylpropanamide
CID 115140581
2-(3-bromophenyl)-N-(3-hydroxyphenyl)-N-methylacetamide
CID 107735949
2,2-diethyl-4-(3-hydroxy-N-methylanilino)-4-oxobutanoic acid
CID 107734007

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-N-methylanilino)-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(3-bromo-N-methylanilino)-2,2-dimethyl-4-oxobutanoic acid (CID 115165263) is 4-(3-bromo-N-methylanilino)-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-bromo-N-methylanilino)-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(3-bromo-N-methylanilino)-2,2-dimethyl-4-oxobutanoic acid is CN(C(=O)CC(C)(C)C(=O)O)c1cccc(Br)c1.
What is the InChIKey of 4-(3-bromo-N-methylanilino)-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is XGIQEVKFKVMPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-13(2,12(17)18)8-11(16)15(3)10-6-4-5-9(14)7-10/h4-7H,8H2,1-3H3,(H,17,18).
What are the key properties of 4-(3-bromo-N-methylanilino)-2,2-dimethyl-4-oxobutanoic acid?
4-(3-bromo-N-methylanilino)-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 314.18 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-N-methylanilino)-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 115165263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).