methyl 2-(4-bromo-2,3-dichloroanilino)butanoate

C11H12BrCl2NO2 — CID 107788119

IUPACmethyl 2-(4-bromo-2,3-dichloroanilino)butanoate
SMILESCCC(Nc1ccc(Br)c(Cl)c1Cl)C(=O)OC
InChIInChI=1S/C11H12BrCl2NO2/c1-3-7(11(16)17-2)15-8-5-4-6(12)9(13)10(8)14/h4-5,7,15H,3H2,1-2H3
InChIKeyGABRGTGXXKVBOW-UHFFFAOYSA-N
MW341.03 g/mol
LogP4.12
Rot. Bonds4

About methyl 2-(4-bromo-2,3-dichloroanilino)butanoate

methyl 2-(4-bromo-2,3-dichloroanilino)butanoate (PubChem CID 107788119) has the molecular formula C11H12BrCl2NO2 and a molecular weight of 341.03 g/mol. Its IUPAC name is methyl 2-(4-bromo-2,3-dichloroanilino)butanoate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-2,3-dichloroanilino)butanoate
PubChem CID107788119
Molecular FormulaC11H12BrCl2NO2
Molecular Weight341.03 g/mol
Exact Mass338.94
IUPAC Namemethyl 2-(4-bromo-2,3-dichloroanilino)butanoate
SMILESCCC(Nc1ccc(Br)c(Cl)c1Cl)C(=O)OC
InChIInChI=1S/C11H12BrCl2NO2/c1-3-7(11(16)17-2)15-8-5-4-6(12)9(13)10(8)14/h4-5,7,15H,3H2,1-2H3
InChIKeyGABRGTGXXKVBOW-UHFFFAOYSA-N
XLogP4.12
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 ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-bromo-2-chloroanilino)butanoate
CID 115352382
2-(4-bromo-2,3-dichloroanilino)-3-methoxypropanoic acid
CID 107791298
methyl 2-(2-bromo-5-chloro-4-methylanilino)butanoate
CID 113445425
4-bromo-2,3-dichloro-N-pentan-3-ylaniline
CID 107788059
methyl 2-(2,4-dibromo-5-methoxyanilino)butanoate
CID 103412141
methyl 2-[3-bromo-2-(methoxymethyl)anilino]butanoate
CID 113292588
methyl 2-(2-bromo-6-fluoroanilino)butanoate
CID 107598578
3-amino-N-(4-bromo-2,3-dichlorophenyl)pentanamide
CID 114001852
4-(4-bromo-2,3-dichloroanilino)pentanoic acid
CID 114001638
4-bromo-2,3-dichloro-N-pentan-2-ylaniline
CID 107787687
2-(4-bromo-2,3-dichloroanilino)-N-(3-methoxypropyl)propanamide
CID 107788878
ethyl 2-(2,3-dichloroanilino)butanoate
CID 64667551

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-2,3-dichloroanilino)butanoate?
The IUPAC name of methyl 2-(4-bromo-2,3-dichloroanilino)butanoate (CID 107788119) is methyl 2-(4-bromo-2,3-dichloroanilino)butanoate.
What is the SMILES notation for methyl 2-(4-bromo-2,3-dichloroanilino)butanoate?
The canonical SMILES for methyl 2-(4-bromo-2,3-dichloroanilino)butanoate is CCC(Nc1ccc(Br)c(Cl)c1Cl)C(=O)OC.
What is the InChIKey of methyl 2-(4-bromo-2,3-dichloroanilino)butanoate?
The InChIKey is GABRGTGXXKVBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrCl2NO2/c1-3-7(11(16)17-2)15-8-5-4-6(12)9(13)10(8)14/h4-5,7,15H,3H2,1-2H3.
What are the key properties of methyl 2-(4-bromo-2,3-dichloroanilino)butanoate?
methyl 2-(4-bromo-2,3-dichloroanilino)butanoate has a molecular weight of 341.03 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-2,3-dichloroanilino)butanoate is sourced from PubChem (CID 107788119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).