ethyl 3-(4-bromo-3-chloroanilino)-3-oxopropanoate

C11H11BrClNO3 — CID 134123354

IUPACethyl 3-(4-bromo-3-chloroanilino)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C11H11BrClNO3/c1-2-17-11(16)6-10(15)14-7-3-4-8(12)9(13)5-7/h3-5H,2,6H2,1H3,(H,14,15)
InChIKeyCISSEQIZUDRNHG-UHFFFAOYSA-N
MW320.57 g/mol
LogP2.99
Rot. Bonds4

About ethyl 3-(4-bromo-3-chloroanilino)-3-oxopropanoate

ethyl 3-(4-bromo-3-chloroanilino)-3-oxopropanoate (PubChem CID 134123354) has the molecular formula C11H11BrClNO3 and a molecular weight of 320.57 g/mol. Its IUPAC name is ethyl 3-(4-bromo-3-chloroanilino)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(4-bromo-3-chloroanilino)-3-oxopropanoate
PubChem CID134123354
Molecular FormulaC11H11BrClNO3
Molecular Weight320.57 g/mol
Exact Mass318.96
IUPAC Nameethyl 3-(4-bromo-3-chloroanilino)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C11H11BrClNO3/c1-2-17-11(16)6-10(15)14-7-3-4-8(12)9(13)5-7/h3-5H,2,6H2,1H3,(H,14,15)
InChIKeyCISSEQIZUDRNHG-UHFFFAOYSA-N
XLogP2.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.57
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-3-chlorophenyl)decanamide
CID 107620607
N-(4-bromo-3-chlorophenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 103825492
N-(4-bromo-3-chlorophenyl)-3-methoxy-3-methylbutanamide
CID 107143639
ethyl 3-anilino-3-oxopropanoate
CID 3016808
2-(4-bromo-3-chloroanilino)-N-(3-chlorophenyl)acetamide
CID 107619813
[2-(4-bromo-3-chloroanilino)-2-oxoethyl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate
CID 17258014
N-(4-bromo-3-chlorophenyl)-2-hydrazinyl-2-oxoacetamide
CID 107615247
ethyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3951717
ethyl 3-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methylamino]propanoate
CID 62013382
N-(4-bromo-3-chlorophenyl)-2-(4-methylsulfonylphenyl)acetamide
CID 71284029
ethyl 2-[4-bromo-2-[(E)-[3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126212750
N-(4-bromo-3-chlorophenyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 28580588

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromo-3-chloroanilino)-3-oxopropanoate?
The IUPAC name of ethyl 3-(4-bromo-3-chloroanilino)-3-oxopropanoate (CID 134123354) is ethyl 3-(4-bromo-3-chloroanilino)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(4-bromo-3-chloroanilino)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(4-bromo-3-chloroanilino)-3-oxopropanoate is CCOC(=O)CC(=O)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of ethyl 3-(4-bromo-3-chloroanilino)-3-oxopropanoate?
The InChIKey is CISSEQIZUDRNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClNO3/c1-2-17-11(16)6-10(15)14-7-3-4-8(12)9(13)5-7/h3-5H,2,6H2,1H3,(H,14,15).
What are the key properties of ethyl 3-(4-bromo-3-chloroanilino)-3-oxopropanoate?
ethyl 3-(4-bromo-3-chloroanilino)-3-oxopropanoate has a molecular weight of 320.57 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromo-3-chloroanilino)-3-oxopropanoate is sourced from PubChem (CID 134123354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).