methyl 2-bromo-3-(2,5-dichloro-4-methylanilino)propanoate

C11H12BrCl2NO2 — CID 103265018

IUPACmethyl 2-bromo-3-(2,5-dichloro-4-methylanilino)propanoate
SMILESCOC(=O)C(Br)CNc1cc(Cl)c(C)cc1Cl
InChIInChI=1S/C11H12BrCl2NO2/c1-6-3-9(14)10(4-8(6)13)15-5-7(12)11(16)17-2/h3-4,7,15H,5H2,1-2H3
InChIKeyGGOSEXNNHCDJPP-UHFFFAOYSA-N
MW341.03 g/mol
LogP3.65
Rot. Bonds4

About methyl 2-bromo-3-(2,5-dichloro-4-methylanilino)propanoate

methyl 2-bromo-3-(2,5-dichloro-4-methylanilino)propanoate (PubChem CID 103265018) has the molecular formula C11H12BrCl2NO2 and a molecular weight of 341.03 g/mol. Its IUPAC name is methyl 2-bromo-3-(2,5-dichloro-4-methylanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(2,5-dichloro-4-methylanilino)propanoate
PubChem CID103265018
Molecular FormulaC11H12BrCl2NO2
Molecular Weight341.03 g/mol
Exact Mass338.94
IUPAC Namemethyl 2-bromo-3-(2,5-dichloro-4-methylanilino)propanoate
SMILESCOC(=O)C(Br)CNc1cc(Cl)c(C)cc1Cl
InChIInChI=1S/C11H12BrCl2NO2/c1-6-3-9(14)10(4-8(6)13)15-5-7(12)11(16)17-2/h3-4,7,15H,5H2,1-2H3
InChIKeyGGOSEXNNHCDJPP-UHFFFAOYSA-N
XLogP3.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.03
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-bromo-3-(2,5-dichloroanilino)propanoate
CID 103231418
methyl 2-bromo-3-(3,4-dichloroanilino)propanoate
CID 103233555
1-(2,5-dichloro-4-methylanilino)butan-2-ol
CID 104726754
methyl 2-(2-bromo-5-chloro-4-methylanilino)butanoate
CID 113445425
methyl 2-bromo-3-(2,6-dibromo-4-methylanilino)propanoate
CID 103236803
N'-(2,5-dichloro-4-methylphenyl)-2-propan-2-ylpropane-1,3-diamine
CID 107442697
3-(2-bromo-5-chloro-4-methylanilino)-2-methylpropanamide
CID 104723467
methyl 2-bromo-3-(4-chloro-3-methylphenoxy)propanoate
CID 81092453
2,5-dichloro-N-(2-methoxyethyl)-4-methylaniline
CID 104726849
methyl 2-bromo-3-(3,4-difluoroanilino)propanoate
CID 103234037
4-(2,5-dichloro-4-methylanilino)butanoic acid
CID 104726866
N-(2,5-dichloro-4-methylphenyl)acetamide
CID 112703957

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(2,5-dichloro-4-methylanilino)propanoate?
The IUPAC name of methyl 2-bromo-3-(2,5-dichloro-4-methylanilino)propanoate (CID 103265018) is methyl 2-bromo-3-(2,5-dichloro-4-methylanilino)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(2,5-dichloro-4-methylanilino)propanoate?
The canonical SMILES for methyl 2-bromo-3-(2,5-dichloro-4-methylanilino)propanoate is COC(=O)C(Br)CNc1cc(Cl)c(C)cc1Cl.
What is the InChIKey of methyl 2-bromo-3-(2,5-dichloro-4-methylanilino)propanoate?
The InChIKey is GGOSEXNNHCDJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrCl2NO2/c1-6-3-9(14)10(4-8(6)13)15-5-7(12)11(16)17-2/h3-4,7,15H,5H2,1-2H3.
What are the key properties of methyl 2-bromo-3-(2,5-dichloro-4-methylanilino)propanoate?
methyl 2-bromo-3-(2,5-dichloro-4-methylanilino)propanoate has a molecular weight of 341.03 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(2,5-dichloro-4-methylanilino)propanoate is sourced from PubChem (CID 103265018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).