3-(3-bromo-5-methoxyanilino)-2,2-dimethyl-3-oxopropanoic acid

C12H14BrNO4 — CID 82859803

IUPAC3-(3-bromo-5-methoxyanilino)-2,2-dimethyl-3-oxopropanoic acid
SMILESCOc1cc(Br)cc(NC(=O)C(C)(C)C(=O)O)c1
InChIInChI=1S/C12H14BrNO4/c1-12(2,11(16)17)10(15)14-8-4-7(13)5-9(6-8)18-3/h4-6H,1-3H3,(H,14,15)(H,16,17)
InChIKeyHCZCEUZETPOQLK-UHFFFAOYSA-N
MW316.15 g/mol
LogP2.51
Rot. Bonds4

About 3-(3-bromo-5-methoxyanilino)-2,2-dimethyl-3-oxopropanoic acid

3-(3-bromo-5-methoxyanilino)-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 82859803) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 3-(3-bromo-5-methoxyanilino)-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3-bromo-5-methoxyanilino)-2,2-dimethyl-3-oxopropanoic acid
PubChem CID82859803
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name3-(3-bromo-5-methoxyanilino)-2,2-dimethyl-3-oxopropanoic acid
SMILESCOc1cc(Br)cc(NC(=O)C(C)(C)C(=O)O)c1
InChIInChI=1S/C12H14BrNO4/c1-12(2,11(16)17)10(15)14-8-4-7(13)5-9(6-8)18-3/h4-6H,1-3H3,(H,14,15)(H,16,17)
InChIKeyHCZCEUZETPOQLK-UHFFFAOYSA-N
XLogP2.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(3-bromo-5-methoxyphenyl)-2,2-dimethylpropanamide
CID 82867396
2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-2-methylpropanoic acid
CID 82858703
4-(3-bromo-5-methoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103499054
3-amino-N-(3-bromo-5-methoxyphenyl)-4,4-dimethylpentanamide
CID 82868226
N-(3-bromo-5-methoxyphenyl)benzamide
CID 82860164
N-(3,5-dimethoxyphenyl)-2-hydroxy-2-methylpropanamide
CID 104936417
(2S)-2-amino-N-(3-bromo-5-methoxyphenyl)-3-methylbutanamide
CID 82868308
ethyl N-(3-bromo-5-methoxyphenyl)carbamate
CID 82859669
1-(3-bromo-5-methoxyphenyl)-3-(3,5-dichlorophenyl)urea
CID 175722040
2-[(3-bromo-5-methoxyphenyl)carbamoylamino]propanoic acid
CID 82860111
N-(3-bromo-5-methoxyphenyl)-4-(ethylamino)benzamide
CID 82859109
methyl 2-(3-bromo-5-methoxyanilino)acetate
CID 82867874

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-methoxyanilino)-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-(3-bromo-5-methoxyanilino)-2,2-dimethyl-3-oxopropanoic acid (CID 82859803) is 3-(3-bromo-5-methoxyanilino)-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(3-bromo-5-methoxyanilino)-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-(3-bromo-5-methoxyanilino)-2,2-dimethyl-3-oxopropanoic acid is COc1cc(Br)cc(NC(=O)C(C)(C)C(=O)O)c1.
What is the InChIKey of 3-(3-bromo-5-methoxyanilino)-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is HCZCEUZETPOQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-12(2,11(16)17)10(15)14-8-4-7(13)5-9(6-8)18-3/h4-6H,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 3-(3-bromo-5-methoxyanilino)-2,2-dimethyl-3-oxopropanoic acid?
3-(3-bromo-5-methoxyanilino)-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 316.15 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-methoxyanilino)-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 82859803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).