4-(3-bromo-N-methylanilino)-2-methyl-4-oxobutanoic acid

C12H14BrNO3 — CID 115165040

IUPAC4-(3-bromo-N-methylanilino)-2-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)N(C)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C12H14BrNO3/c1-8(12(16)17)6-11(15)14(2)10-5-3-4-9(13)7-10/h3-5,7-8H,6H2,1-2H3,(H,16,17)
InChIKeyINQXVPQMUCIRGA-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.52
Rot. Bonds4

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

4-(3-bromo-N-methylanilino)-2-methyl-4-oxobutanoic acid (PubChem CID 115165040) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 4-(3-bromo-N-methylanilino)-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-bromo-N-methylanilino)-2-methyl-4-oxobutanoic acid
PubChem CID115165040
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name4-(3-bromo-N-methylanilino)-2-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)N(C)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C12H14BrNO3/c1-8(12(16)17)6-11(15)14(2)10-5-3-4-9(13)7-10/h3-5,7-8H,6H2,1-2H3,(H,16,17)
InChIKeyINQXVPQMUCIRGA-UHFFFAOYSA-N
XLogP2.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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

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Related Compounds

4-(3-bromo-N-methylanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 115165263
N-(3-bromophenyl)-2-hydroxy-N-methylpropanamide
CID 115140581
2-(3-bromophenyl)-N-methyl-N-phenylacetamide
CID 22341541
N-(3-bromophenyl)-N-methylcarbamoyl bromide
CID 115193496
4-(4-fluoro-N-methylanilino)-2-methyl-4-oxobutanoic acid
CID 115165003
2-(3-bromophenyl)-N-(3-hydroxyphenyl)-N-methylacetamide
CID 107735949
N-(3-bromophenyl)-1-(hydroxymethyl)-N-methylcyclopropane-1-carboxamide
CID 115182178
N-(3-bromophenyl)-N,2,2-trimethylpropanamide
CID 172560742
N-(3-bromophenyl)-N-methylprop-2-ynamide
CID 130659155
CID 59369453
CID 59369453
4-[1,3-benzoxazol-6-yl(methyl)amino]-2-methyl-4-oxobutanoic acid
CID 115165031
2-[(3-bromo-N-methylanilino)methyl]butanoic acid
CID 115249853

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-N-methylanilino)-2-methyl-4-oxobutanoic acid?
The IUPAC name of 4-(3-bromo-N-methylanilino)-2-methyl-4-oxobutanoic acid (CID 115165040) is 4-(3-bromo-N-methylanilino)-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-bromo-N-methylanilino)-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-(3-bromo-N-methylanilino)-2-methyl-4-oxobutanoic acid is CC(CC(=O)N(C)c1cccc(Br)c1)C(=O)O.
What is the InChIKey of 4-(3-bromo-N-methylanilino)-2-methyl-4-oxobutanoic acid?
The InChIKey is INQXVPQMUCIRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-8(12(16)17)6-11(15)14(2)10-5-3-4-9(13)7-10/h3-5,7-8H,6H2,1-2H3,(H,16,17).
What are the key properties of 4-(3-bromo-N-methylanilino)-2-methyl-4-oxobutanoic acid?
4-(3-bromo-N-methylanilino)-2-methyl-4-oxobutanoic acid has a molecular weight of 300.15 g/mol, XLogP of 2.52, 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-methyl-4-oxobutanoic acid is sourced from PubChem (CID 115165040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).