diethyl 2-[N-(3-bromophenyl)-C-methylcarbonimidoyl]propanedioate

C15H18BrNO4 — CID 123216416

IUPACdiethyl 2-[N-(3-bromophenyl)-C-methylcarbonimidoyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)/C(C)=N/c1cccc(Br)c1
InChIInChI=1S/C15H18BrNO4/c1-4-20-14(18)13(15(19)21-5-2)10(3)17-12-8-6-7-11(16)9-12/h6-9,13H,4-5H2,1-3H3/b17-10+
InChIKeyUFRXMZTUEKKKGV-LICLKQGHSA-N
MW356.22 g/mol
LogP3.28
Rot. Bonds6

About diethyl 2-[N-(3-bromophenyl)-C-methylcarbonimidoyl]propanedioate

diethyl 2-[N-(3-bromophenyl)-C-methylcarbonimidoyl]propanedioate (PubChem CID 123216416) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is diethyl 2-[N-(3-bromophenyl)-C-methylcarbonimidoyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[N-(3-bromophenyl)-C-methylcarbonimidoyl]propanedioate
PubChem CID123216416
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Namediethyl 2-[N-(3-bromophenyl)-C-methylcarbonimidoyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)/C(C)=N/c1cccc(Br)c1
InChIInChI=1S/C15H18BrNO4/c1-4-20-14(18)13(15(19)21-5-2)10(3)17-12-8-6-7-11(16)9-12/h6-9,13H,4-5H2,1-3H3/b17-10+
InChIKeyUFRXMZTUEKKKGV-LICLKQGHSA-N
XLogP3.28
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 diethyl 2-[N-(3-bromophenyl)-C-methylcarbonimidoyl]propanedioate?
The IUPAC name of diethyl 2-[N-(3-bromophenyl)-C-methylcarbonimidoyl]propanedioate (CID 123216416) is diethyl 2-[N-(3-bromophenyl)-C-methylcarbonimidoyl]propanedioate.
What is the SMILES notation for diethyl 2-[N-(3-bromophenyl)-C-methylcarbonimidoyl]propanedioate?
The canonical SMILES for diethyl 2-[N-(3-bromophenyl)-C-methylcarbonimidoyl]propanedioate is CCOC(=O)C(C(=O)OCC)/C(C)=N/c1cccc(Br)c1.
What is the InChIKey of diethyl 2-[N-(3-bromophenyl)-C-methylcarbonimidoyl]propanedioate?
The InChIKey is UFRXMZTUEKKKGV-LICLKQGHSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-4-20-14(18)13(15(19)21-5-2)10(3)17-12-8-6-7-11(16)9-12/h6-9,13H,4-5H2,1-3H3/b17-10+.
What are the key properties of diethyl 2-[N-(3-bromophenyl)-C-methylcarbonimidoyl]propanedioate?
diethyl 2-[N-(3-bromophenyl)-C-methylcarbonimidoyl]propanedioate has a molecular weight of 356.22 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[N-(3-bromophenyl)-C-methylcarbonimidoyl]propanedioate is sourced from PubChem (CID 123216416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).