diethyl 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]propanedioate

C14H16BrNO5 — CID 164665566

IUPACdiethyl 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]propanedioate
SMILESCCOC(=O)C(/N=C/c1cc(Br)ccc1O)C(=O)OCC
InChIInChI=1S/C14H16BrNO5/c1-3-20-13(18)12(14(19)21-4-2)16-8-9-7-10(15)5-6-11(9)17/h5-8,12,17H,3-4H2,1-2H3/b16-8+
InChIKeyUYIYGJNYXBTPIX-LZYBPNLTSA-N
MW358.19 g/mol
LogP2.07
Rot. Bonds6

About diethyl 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]propanedioate

diethyl 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]propanedioate (PubChem CID 164665566) has the molecular formula C14H16BrNO5 and a molecular weight of 358.19 g/mol. Its IUPAC name is diethyl 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]propanedioate
PubChem CID164665566
Molecular FormulaC14H16BrNO5
Molecular Weight358.19 g/mol
Exact Mass357.02
IUPAC Namediethyl 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]propanedioate
SMILESCCOC(=O)C(/N=C/c1cc(Br)ccc1O)C(=O)OCC
InChIInChI=1S/C14H16BrNO5/c1-3-20-13(18)12(14(19)21-4-2)16-8-9-7-10(15)5-6-11(9)17/h5-8,12,17H,3-4H2,1-2H3/b16-8+
InChIKeyUYIYGJNYXBTPIX-LZYBPNLTSA-N
XLogP2.07
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(5-bromo-2-hydroxyphenyl)methylideneamino]propanedioate?
The IUPAC name of diethyl 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]propanedioate (CID 164665566) is diethyl 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]propanedioate.
What is the SMILES notation for diethyl 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]propanedioate?
The canonical SMILES for diethyl 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]propanedioate is CCOC(=O)C(/N=C/c1cc(Br)ccc1O)C(=O)OCC.
What is the InChIKey of diethyl 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]propanedioate?
The InChIKey is UYIYGJNYXBTPIX-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H16BrNO5/c1-3-20-13(18)12(14(19)21-4-2)16-8-9-7-10(15)5-6-11(9)17/h5-8,12,17H,3-4H2,1-2H3/b16-8+.
What are the key properties of diethyl 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]propanedioate?
diethyl 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]propanedioate has a molecular weight of 358.19 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]propanedioate is sourced from PubChem (CID 164665566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).