methyl 2-bromo-3-[(3,4-dichlorobenzoyl)amino]propanoate

C11H10BrCl2NO3 — CID 103492691

IUPACmethyl 2-bromo-3-[(3,4-dichlorobenzoyl)amino]propanoate
SMILESCOC(=O)C(Br)CNC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H10BrCl2NO3/c1-18-11(17)7(12)5-15-10(16)6-2-3-8(13)9(14)4-6/h2-4,7H,5H2,1H3,(H,15,16)
InChIKeyLCGQJUJRJKUYJF-UHFFFAOYSA-N
MW355.02 g/mol
LogP2.66
Rot. Bonds4

About methyl 2-bromo-3-[(3,4-dichlorobenzoyl)amino]propanoate

methyl 2-bromo-3-[(3,4-dichlorobenzoyl)amino]propanoate (PubChem CID 103492691) has the molecular formula C11H10BrCl2NO3 and a molecular weight of 355.02 g/mol. Its IUPAC name is methyl 2-bromo-3-[(3,4-dichlorobenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(3,4-dichlorobenzoyl)amino]propanoate
PubChem CID103492691
Molecular FormulaC11H10BrCl2NO3
Molecular Weight355.02 g/mol
Exact Mass352.92
IUPAC Namemethyl 2-bromo-3-[(3,4-dichlorobenzoyl)amino]propanoate
SMILESCOC(=O)C(Br)CNC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H10BrCl2NO3/c1-18-11(17)7(12)5-15-10(16)6-2-3-8(13)9(14)4-6/h2-4,7H,5H2,1H3,(H,15,16)
InChIKeyLCGQJUJRJKUYJF-UHFFFAOYSA-N
XLogP2.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.02
LogP ≤ 52.66
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-[(6-bromonaphthalene-2-carbonyl)amino]propanoate
CID 103492380
N-(3-bromo-2-methylpropyl)-3,4-dichlorobenzamide
CID 114313406
methyl 2-bromo-3-[(4-fluoro-3-methoxybenzoyl)amino]propanoate
CID 103492375
methyl 2-bromo-3-(3,4-dichloroanilino)propanoate
CID 103233555
N-(3-amino-2-methylpropyl)-3,4-dichlorobenzamide
CID 115267427
methyl 2-chloro-3-[(3-chloro-4-fluorobenzoyl)amino]propanoate
CID 103492768
methyl 2-bromo-3-[(4-nitrobenzoyl)amino]propanoate
CID 103492630
methyl 2-bromo-3-[(3-chlorothiophene-2-carbonyl)amino]propanoate
CID 103492365
N-(2-amino-2-methylpropyl)-3,4-dichlorobenzamide
CID 81483692
ethyl 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 5039478
3,4-dichloro-N-(2-propan-2-yloxyethyl)benzamide
CID 110418217
2-methylpropyl 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 24657372

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(3,4-dichlorobenzoyl)amino]propanoate?
The IUPAC name of methyl 2-bromo-3-[(3,4-dichlorobenzoyl)amino]propanoate (CID 103492691) is methyl 2-bromo-3-[(3,4-dichlorobenzoyl)amino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(3,4-dichlorobenzoyl)amino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(3,4-dichlorobenzoyl)amino]propanoate is COC(=O)C(Br)CNC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 2-bromo-3-[(3,4-dichlorobenzoyl)amino]propanoate?
The InChIKey is LCGQJUJRJKUYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrCl2NO3/c1-18-11(17)7(12)5-15-10(16)6-2-3-8(13)9(14)4-6/h2-4,7H,5H2,1H3,(H,15,16).
What are the key properties of methyl 2-bromo-3-[(3,4-dichlorobenzoyl)amino]propanoate?
methyl 2-bromo-3-[(3,4-dichlorobenzoyl)amino]propanoate has a molecular weight of 355.02 g/mol, XLogP of 2.66, 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-[(3,4-dichlorobenzoyl)amino]propanoate is sourced from PubChem (CID 103492691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).