methyl 2-bromo-3-(2,6-dibromo-4-methylanilino)propanoate

C11H12Br3NO2 — CID 103236803

IUPACmethyl 2-bromo-3-(2,6-dibromo-4-methylanilino)propanoate
SMILESCOC(=O)C(Br)CNc1c(Br)cc(C)cc1Br
InChIInChI=1S/C11H12Br3NO2/c1-6-3-7(12)10(8(13)4-6)15-5-9(14)11(16)17-2/h3-4,9,15H,5H2,1-2H3
InChIKeyPXARVBYOQCNSKN-UHFFFAOYSA-N
MW429.93 g/mol
LogP3.87
Rot. Bonds4

About methyl 2-bromo-3-(2,6-dibromo-4-methylanilino)propanoate

methyl 2-bromo-3-(2,6-dibromo-4-methylanilino)propanoate (PubChem CID 103236803) has the molecular formula C11H12Br3NO2 and a molecular weight of 429.93 g/mol. Its IUPAC name is methyl 2-bromo-3-(2,6-dibromo-4-methylanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(2,6-dibromo-4-methylanilino)propanoate
PubChem CID103236803
Molecular FormulaC11H12Br3NO2
Molecular Weight429.93 g/mol
Exact Mass426.84
IUPAC Namemethyl 2-bromo-3-(2,6-dibromo-4-methylanilino)propanoate
SMILESCOC(=O)C(Br)CNc1c(Br)cc(C)cc1Br
InChIInChI=1S/C11H12Br3NO2/c1-6-3-7(12)10(8(13)4-6)15-5-9(14)11(16)17-2/h3-4,9,15H,5H2,1-2H3
InChIKeyPXARVBYOQCNSKN-UHFFFAOYSA-N
XLogP3.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 53.87
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-(4-bromoanilino)propanoate
CID 103234415
methyl 2-bromo-3-(4-bromo-3-fluoroanilino)propanoate
CID 103252659
2,6-dibromo-N-(2,2-difluoroethyl)-4-methylaniline
CID 60922012
2,6-dibromo-N-(2,2-diethoxyethyl)-4-methylaniline
CID 81093242
methyl 2-bromo-3-(2,5-dichloro-4-methylanilino)propanoate
CID 103265018
methyl N-(2,6-dibromo-4-methylphenyl)carbamate
CID 116654064
ethyl N-(2,6-dibromo-4-methylphenyl)carbamate
CID 60651437
methyl 2-bromo-3-(3,4-difluoroanilino)propanoate
CID 103234037
methyl 2-bromo-3-(3,4-dichloroanilino)propanoate
CID 103233555
methyl 3-bromo-2-(ethylamino)-5-methylbenzoate
CID 18802802
methyl 2-bromo-3-[3-bromo-2-(methoxymethyl)anilino]propanoate
CID 103242753
2,6-dibromo-N-(2-methoxyethyl)-4-methylaniline
CID 28991485

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(2,6-dibromo-4-methylanilino)propanoate?
The IUPAC name of methyl 2-bromo-3-(2,6-dibromo-4-methylanilino)propanoate (CID 103236803) is methyl 2-bromo-3-(2,6-dibromo-4-methylanilino)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(2,6-dibromo-4-methylanilino)propanoate?
The canonical SMILES for methyl 2-bromo-3-(2,6-dibromo-4-methylanilino)propanoate is COC(=O)C(Br)CNc1c(Br)cc(C)cc1Br.
What is the InChIKey of methyl 2-bromo-3-(2,6-dibromo-4-methylanilino)propanoate?
The InChIKey is PXARVBYOQCNSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br3NO2/c1-6-3-7(12)10(8(13)4-6)15-5-9(14)11(16)17-2/h3-4,9,15H,5H2,1-2H3.
What are the key properties of methyl 2-bromo-3-(2,6-dibromo-4-methylanilino)propanoate?
methyl 2-bromo-3-(2,6-dibromo-4-methylanilino)propanoate has a molecular weight of 429.93 g/mol, XLogP of 3.87, 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-(2,6-dibromo-4-methylanilino)propanoate is sourced from PubChem (CID 103236803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).