diethyl 2-[amino-(4-bromophenyl)methylidene]propanedioate

C14H16BrNO4 — CID 135043315

IUPACdiethyl 2-[amino-(4-bromophenyl)methylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(N)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO4/c1-3-19-13(17)11(14(18)20-4-2)12(16)9-5-7-10(15)8-6-9/h5-8H,3-4,16H2,1-2H3
InChIKeyXLJIAEWOJPQSIF-UHFFFAOYSA-N
MW342.19 g/mol
LogP2.25
Rot. Bonds5

About diethyl 2-[amino-(4-bromophenyl)methylidene]propanedioate

diethyl 2-[amino-(4-bromophenyl)methylidene]propanedioate (PubChem CID 135043315) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is diethyl 2-[amino-(4-bromophenyl)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[amino-(4-bromophenyl)methylidene]propanedioate
PubChem CID135043315
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Namediethyl 2-[amino-(4-bromophenyl)methylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(N)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO4/c1-3-19-13(17)11(14(18)20-4-2)12(16)9-5-7-10(15)8-6-9/h5-8H,3-4,16H2,1-2H3
InChIKeyXLJIAEWOJPQSIF-UHFFFAOYSA-N
XLogP2.25
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[amino-(4-methylphenyl)methylidene]propanedioate
CID 174582016
ethyl (2Z)-2-[amino-(4-bromophenyl)methylidene]-3-methyl-4-oxobut-3-enoate
CID 176538753
ethyl 3-(4-bromophenyl)-2,3-dioxopropanoate
CID 132514672
ethyl 2-(4-bromophenyl)-2-diazoacetate
CID 53401259
ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate
CID 11196819
ethyl (E)-4-(4-bromophenyl)-3-fluoro-2-methyl-4-oxobut-2-enoate
CID 44605453
ethyl 2-(4-bromophenyl)sulfanylprop-2-enoate
CID 91875312
ethyl (E)-2-amino-3-(4-bromophenyl)sulfanyl-3-hydrazinylprop-2-enoate
CID 139449064
(E)-1-(4-bromophenyl)-3-ethoxyprop-2-en-1-one
CID 63708627
ethyl (E)-3-(4-carbamoylphenyl)-2-methylprop-2-enoate
CID 104503414
ethyl 2-(4-bromophenyl)-2-(4-methoxyphenyl)iminoacetate
CID 135078809
ethane;methanamine;methane;methyl (2E)-2-[amino-(4-bromophenyl)methylidene]pentanoate
CID 164901392

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[amino-(4-bromophenyl)methylidene]propanedioate?
The IUPAC name of diethyl 2-[amino-(4-bromophenyl)methylidene]propanedioate (CID 135043315) is diethyl 2-[amino-(4-bromophenyl)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[amino-(4-bromophenyl)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[amino-(4-bromophenyl)methylidene]propanedioate is CCOC(=O)C(C(=O)OCC)=C(N)c1ccc(Br)cc1.
What is the InChIKey of diethyl 2-[amino-(4-bromophenyl)methylidene]propanedioate?
The InChIKey is XLJIAEWOJPQSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4/c1-3-19-13(17)11(14(18)20-4-2)12(16)9-5-7-10(15)8-6-9/h5-8H,3-4,16H2,1-2H3.
What are the key properties of diethyl 2-[amino-(4-bromophenyl)methylidene]propanedioate?
diethyl 2-[amino-(4-bromophenyl)methylidene]propanedioate has a molecular weight of 342.19 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[amino-(4-bromophenyl)methylidene]propanedioate is sourced from PubChem (CID 135043315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).