4-(3-bromo-4-methoxy-N-methylanilino)-4-oxobutanoic acid

C12H14BrNO4 — CID 115163676

IUPAC4-(3-bromo-4-methoxy-N-methylanilino)-4-oxobutanoic acid
SMILESCOc1ccc(N(C)C(=O)CCC(=O)O)cc1Br
InChIInChI=1S/C12H14BrNO4/c1-14(11(15)5-6-12(16)17)8-3-4-10(18-2)9(13)7-8/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKeyPELKUNPZMJHZTI-UHFFFAOYSA-N
MW316.15 g/mol
LogP2.29
Rot. Bonds5

About 4-(3-bromo-4-methoxy-N-methylanilino)-4-oxobutanoic acid

4-(3-bromo-4-methoxy-N-methylanilino)-4-oxobutanoic acid (PubChem CID 115163676) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 4-(3-bromo-4-methoxy-N-methylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-bromo-4-methoxy-N-methylanilino)-4-oxobutanoic acid
PubChem CID115163676
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name4-(3-bromo-4-methoxy-N-methylanilino)-4-oxobutanoic acid
SMILESCOc1ccc(N(C)C(=O)CCC(=O)O)cc1Br
InChIInChI=1S/C12H14BrNO4/c1-14(11(15)5-6-12(16)17)8-3-4-10(18-2)9(13)7-8/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKeyPELKUNPZMJHZTI-UHFFFAOYSA-N
XLogP2.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-(3-bromo-4-methoxyphenyl)-N-methylcarbamate
CID 115190454
2-amino-3-(3-bromo-4-methoxy-N-methylanilino)-3-oxopropanoic acid
CID 115179199
N-(3-bromo-4-methoxyphenyl)-N-methyl-2-pyrrolidin-3-ylacetamide
CID 115160313
methyl 4-(4-methoxy-N,3-dimethylanilino)-4-oxobutanoate
CID 115174603
5-(3-bromo-4-methoxy-N-methylanilino)pentan-2-one
CID 115236332
methyl 3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoate
CID 115174204
3-(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 110422910
methyl 2-(3-bromo-4-methoxy-N-methylanilino)-2-methylpropanoate
CID 115128349
3-bromo-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzamide
CID 62001887
6-(3-bromo-4-methoxyphenyl)hexanoic acid
CID 43446926
4-(N-methyl-4-methylsulfanylanilino)-4-oxobutanoic acid
CID 54320412
N-(3-bromo-4-methoxyphenyl)-1-cyano-N-methylcyclobutane-1-carboxamide
CID 115183261

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-methoxy-N-methylanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(3-bromo-4-methoxy-N-methylanilino)-4-oxobutanoic acid (CID 115163676) is 4-(3-bromo-4-methoxy-N-methylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-bromo-4-methoxy-N-methylanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(3-bromo-4-methoxy-N-methylanilino)-4-oxobutanoic acid is COc1ccc(N(C)C(=O)CCC(=O)O)cc1Br.
What is the InChIKey of 4-(3-bromo-4-methoxy-N-methylanilino)-4-oxobutanoic acid?
The InChIKey is PELKUNPZMJHZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-14(11(15)5-6-12(16)17)8-3-4-10(18-2)9(13)7-8/h3-4,7H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 4-(3-bromo-4-methoxy-N-methylanilino)-4-oxobutanoic acid?
4-(3-bromo-4-methoxy-N-methylanilino)-4-oxobutanoic acid has a molecular weight of 316.15 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-methoxy-N-methylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 115163676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).