ethyl 3-[(3-bromo-5-chlorobenzoyl)amino]propanoate

C12H13BrClNO3 — CID 103826754

IUPACethyl 3-[(3-bromo-5-chlorobenzoyl)amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C12H13BrClNO3/c1-2-18-11(16)3-4-15-12(17)8-5-9(13)7-10(14)6-8/h5-7H,2-4H2,1H3,(H,15,17)
InChIKeyPGVGORIYRRXNHX-UHFFFAOYSA-N
MW334.60 g/mol
LogP2.79
Rot. Bonds5

About ethyl 3-[(3-bromo-5-chlorobenzoyl)amino]propanoate

ethyl 3-[(3-bromo-5-chlorobenzoyl)amino]propanoate (PubChem CID 103826754) has the molecular formula C12H13BrClNO3 and a molecular weight of 334.60 g/mol. Its IUPAC name is ethyl 3-[(3-bromo-5-chlorobenzoyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3-bromo-5-chlorobenzoyl)amino]propanoate
PubChem CID103826754
Molecular FormulaC12H13BrClNO3
Molecular Weight334.60 g/mol
Exact Mass332.98
IUPAC Nameethyl 3-[(3-bromo-5-chlorobenzoyl)amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C12H13BrClNO3/c1-2-18-11(16)3-4-15-12(17)8-5-9(13)7-10(14)6-8/h5-7H,2-4H2,1H3,(H,15,17)
InChIKeyPGVGORIYRRXNHX-UHFFFAOYSA-N
XLogP2.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.60
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[(3,5-dichlorobenzoyl)amino]propanoate
CID 47437680
3-bromo-5-chloro-N-[3-(dimethylamino)-3-oxopropyl]benzamide
CID 103826635
ethyl 4-[(3-chloro-5-methylbenzoyl)amino]butanoate
CID 80980209
3-bromo-N-(2-bromoethyl)-5-chlorobenzamide
CID 107941216
ethyl 3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate
CID 115283275
N-(4-acetamidobutyl)-3-bromo-5-chlorobenzamide
CID 110609883
3-bromo-5-chloro-N-(2-methylsulfinylethyl)benzamide
CID 103826990
3-bromo-N-(2-butoxyethyl)-5-chlorobenzamide
CID 103826764
ethyl 3-[(4-bromo-3-hydroxybenzoyl)amino]propanoate
CID 103830570
6-[(3-bromo-5-chlorobenzoyl)amino]-4-ethylhexanoic acid
CID 107938039
ethyl 4-[(3-chloro-5-nitrobenzoyl)amino]butanoate
CID 78993945
3-bromo-5-chloro-N-(2-ethylsulfinylethyl)benzamide
CID 103826993

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-bromo-5-chlorobenzoyl)amino]propanoate?
The IUPAC name of ethyl 3-[(3-bromo-5-chlorobenzoyl)amino]propanoate (CID 103826754) is ethyl 3-[(3-bromo-5-chlorobenzoyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(3-bromo-5-chlorobenzoyl)amino]propanoate?
The canonical SMILES for ethyl 3-[(3-bromo-5-chlorobenzoyl)amino]propanoate is CCOC(=O)CCNC(=O)c1cc(Cl)cc(Br)c1.
What is the InChIKey of ethyl 3-[(3-bromo-5-chlorobenzoyl)amino]propanoate?
The InChIKey is PGVGORIYRRXNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO3/c1-2-18-11(16)3-4-15-12(17)8-5-9(13)7-10(14)6-8/h5-7H,2-4H2,1H3,(H,15,17).
What are the key properties of ethyl 3-[(3-bromo-5-chlorobenzoyl)amino]propanoate?
ethyl 3-[(3-bromo-5-chlorobenzoyl)amino]propanoate has a molecular weight of 334.60 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-bromo-5-chlorobenzoyl)amino]propanoate is sourced from PubChem (CID 103826754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).