diethyl 2-[(3-bromoanilino)methylidene]propanedioate

C14H16BrNO4 — CID 2268087

IUPACdiethyl 2-[(3-bromoanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cccc(Br)c1)C(=O)OCC
InChIInChI=1S/C14H16BrNO4/c1-3-19-13(17)12(14(18)20-4-2)9-16-11-7-5-6-10(15)8-11/h5-9,16H,3-4H2,1-2H3
InChIKeyVMUXYLRAWWSESX-UHFFFAOYSA-N
MW342.19 g/mol
LogP2.87
Rot. Bonds6

About diethyl 2-[(3-bromoanilino)methylidene]propanedioate

diethyl 2-[(3-bromoanilino)methylidene]propanedioate (PubChem CID 2268087) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is diethyl 2-[(3-bromoanilino)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3-bromoanilino)methylidene]propanedioate
PubChem CID2268087
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Namediethyl 2-[(3-bromoanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cccc(Br)c1)C(=O)OCC
InChIInChI=1S/C14H16BrNO4/c1-3-19-13(17)12(14(18)20-4-2)9-16-11-7-5-6-10(15)8-11/h5-9,16H,3-4H2,1-2H3
InChIKeyVMUXYLRAWWSESX-UHFFFAOYSA-N
XLogP2.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.87
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3-bromoanilino)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(3-bromoanilino)methylidene]propanedioate (CID 2268087) is diethyl 2-[(3-bromoanilino)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(3-bromoanilino)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(3-bromoanilino)methylidene]propanedioate is CCOC(=O)C(=CNc1cccc(Br)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3-bromoanilino)methylidene]propanedioate?
The InChIKey is VMUXYLRAWWSESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4/c1-3-19-13(17)12(14(18)20-4-2)9-16-11-7-5-6-10(15)8-11/h5-9,16H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[(3-bromoanilino)methylidene]propanedioate?
diethyl 2-[(3-bromoanilino)methylidene]propanedioate has a molecular weight of 342.19 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3-bromoanilino)methylidene]propanedioate is sourced from PubChem (CID 2268087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).