methyl 2-[(3-bromo-5-chlorobenzoyl)-ethylamino]acetate

C12H13BrClNO3 — CID 103826884

IUPACmethyl 2-[(3-bromo-5-chlorobenzoyl)-ethylamino]acetate
SMILESCCN(CC(=O)OC)C(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C12H13BrClNO3/c1-3-15(7-11(16)18-2)12(17)8-4-9(13)6-10(14)5-8/h4-6H,3,7H2,1-2H3
InChIKeyWVKXJHDEQAWUDC-UHFFFAOYSA-N
MW334.60 g/mol
LogP2.74
Rot. Bonds4

About methyl 2-[(3-bromo-5-chlorobenzoyl)-ethylamino]acetate

methyl 2-[(3-bromo-5-chlorobenzoyl)-ethylamino]acetate (PubChem CID 103826884) has the molecular formula C12H13BrClNO3 and a molecular weight of 334.60 g/mol. Its IUPAC name is methyl 2-[(3-bromo-5-chlorobenzoyl)-ethylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-bromo-5-chlorobenzoyl)-ethylamino]acetate
PubChem CID103826884
Molecular FormulaC12H13BrClNO3
Molecular Weight334.60 g/mol
Exact Mass332.98
IUPAC Namemethyl 2-[(3-bromo-5-chlorobenzoyl)-ethylamino]acetate
SMILESCCN(CC(=O)OC)C(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C12H13BrClNO3/c1-3-15(7-11(16)18-2)12(17)8-4-9(13)6-10(14)5-8/h4-6H,3,7H2,1-2H3
InChIKeyWVKXJHDEQAWUDC-UHFFFAOYSA-N
XLogP2.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.60
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromo-5-chlorobenzoyl)-ethylamino]acetic acid
CID 107937807
3-bromo-5-chloro-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]benzamide
CID 113286144
methyl 2-[(3,5-dichloro-4-methoxybenzoyl)-ethylamino]acetate
CID 61383603
3-bromo-N-(3-bromopropyl)-5-chloro-N-ethylbenzamide
CID 107941380
ethyl 2-[(3-bromo-5-chlorobenzoyl)-(2-methylpropyl)amino]acetate
CID 107952118
3-bromo-5-chloro-N-ethyl-N-methylbenzamide
CID 103826781
methyl 2-[benzoyl(ethyl)amino]acetate
CID 57002755
methyl 3-[(3-chloro-5-methylbenzoyl)-ethylamino]propanoate
CID 80973104
3-bromo-5-chloro-N-ethyl-N-(4-methylphenyl)benzamide
CID 107952307
methyl 2-[ethyl-(4-methylsulfanylbenzoyl)amino]acetate
CID 54979363
ethyl 2-[(3-bromo-5-chlorobenzoyl)-cyclopropylamino]acetate
CID 103826852
methyl 2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]acetate
CID 61409834

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromo-5-chlorobenzoyl)-ethylamino]acetate?
The IUPAC name of methyl 2-[(3-bromo-5-chlorobenzoyl)-ethylamino]acetate (CID 103826884) is methyl 2-[(3-bromo-5-chlorobenzoyl)-ethylamino]acetate.
What is the SMILES notation for methyl 2-[(3-bromo-5-chlorobenzoyl)-ethylamino]acetate?
The canonical SMILES for methyl 2-[(3-bromo-5-chlorobenzoyl)-ethylamino]acetate is CCN(CC(=O)OC)C(=O)c1cc(Cl)cc(Br)c1.
What is the InChIKey of methyl 2-[(3-bromo-5-chlorobenzoyl)-ethylamino]acetate?
The InChIKey is WVKXJHDEQAWUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO3/c1-3-15(7-11(16)18-2)12(17)8-4-9(13)6-10(14)5-8/h4-6H,3,7H2,1-2H3.
What are the key properties of methyl 2-[(3-bromo-5-chlorobenzoyl)-ethylamino]acetate?
methyl 2-[(3-bromo-5-chlorobenzoyl)-ethylamino]acetate has a molecular weight of 334.60 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-bromo-5-chlorobenzoyl)-ethylamino]acetate is sourced from PubChem (CID 103826884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).