ethyl 3-(5-bromo-2-chloro-3-ethoxyphenyl)-2-imino-3-oxopropanoate

C13H13BrClNO4 — CID 146743636

IUPACethyl 3-(5-bromo-2-chloro-3-ethoxyphenyl)-2-imino-3-oxopropanoate
SMILES[H]/N=C(\C(=O)OCC)C(=O)c1cc(Br)cc(OCC)c1Cl
InChIInChI=1S/C13H13BrClNO4/c1-3-19-9-6-7(14)5-8(10(9)15)12(17)11(16)13(18)20-4-2/h5-6,16H,3-4H2,1-2H3/b16-11-
InChIKeyRLOOJMTWDFWMLA-WJDWOHSUSA-N
MW362.61 g/mol
LogP3.27
Rot. Bonds6

About ethyl 3-(5-bromo-2-chloro-3-ethoxyphenyl)-2-imino-3-oxopropanoate

ethyl 3-(5-bromo-2-chloro-3-ethoxyphenyl)-2-imino-3-oxopropanoate (PubChem CID 146743636) has the molecular formula C13H13BrClNO4 and a molecular weight of 362.61 g/mol. Its IUPAC name is ethyl 3-(5-bromo-2-chloro-3-ethoxyphenyl)-2-imino-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(5-bromo-2-chloro-3-ethoxyphenyl)-2-imino-3-oxopropanoate
PubChem CID146743636
Molecular FormulaC13H13BrClNO4
Molecular Weight362.61 g/mol
Exact Mass360.97
IUPAC Nameethyl 3-(5-bromo-2-chloro-3-ethoxyphenyl)-2-imino-3-oxopropanoate
SMILES[H]/N=C(\C(=O)OCC)C(=O)c1cc(Br)cc(OCC)c1Cl
InChIInChI=1S/C13H13BrClNO4/c1-3-19-9-6-7(14)5-8(10(9)15)12(17)11(16)13(18)20-4-2/h5-6,16H,3-4H2,1-2H3/b16-11-
InChIKeyRLOOJMTWDFWMLA-WJDWOHSUSA-N
XLogP3.27
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.61
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-bromo-2-chloro-3-ethoxyphenyl)-2-imino-3-oxopropanoate?
The IUPAC name of ethyl 3-(5-bromo-2-chloro-3-ethoxyphenyl)-2-imino-3-oxopropanoate (CID 146743636) is ethyl 3-(5-bromo-2-chloro-3-ethoxyphenyl)-2-imino-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(5-bromo-2-chloro-3-ethoxyphenyl)-2-imino-3-oxopropanoate?
The canonical SMILES for ethyl 3-(5-bromo-2-chloro-3-ethoxyphenyl)-2-imino-3-oxopropanoate is [H]/N=C(\C(=O)OCC)C(=O)c1cc(Br)cc(OCC)c1Cl.
What is the InChIKey of ethyl 3-(5-bromo-2-chloro-3-ethoxyphenyl)-2-imino-3-oxopropanoate?
The InChIKey is RLOOJMTWDFWMLA-WJDWOHSUSA-N. The full InChI is InChI=1S/C13H13BrClNO4/c1-3-19-9-6-7(14)5-8(10(9)15)12(17)11(16)13(18)20-4-2/h5-6,16H,3-4H2,1-2H3/b16-11-.
What are the key properties of ethyl 3-(5-bromo-2-chloro-3-ethoxyphenyl)-2-imino-3-oxopropanoate?
ethyl 3-(5-bromo-2-chloro-3-ethoxyphenyl)-2-imino-3-oxopropanoate has a molecular weight of 362.61 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-bromo-2-chloro-3-ethoxyphenyl)-2-imino-3-oxopropanoate is sourced from PubChem (CID 146743636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).