3,5-dibromo-4-hydroxy-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide

C17H10Br2N2O4 — CID 25237251

IUPAC3,5-dibromo-4-hydroxy-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1coc2ccccc2c1=O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C17H10Br2N2O4/c18-12-5-9(6-13(19)16(12)23)17(24)21-20-7-10-8-25-14-4-2-1-3-11(14)15(10)22/h1-8,23H,(H,21,24)/b20-7+
InChIKeyWETLMRYZKKKZTK-IFRROFPPSA-N
MW466.09 g/mol
LogP3.79
Rot. Bonds3

About 3,5-dibromo-4-hydroxy-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide

3,5-dibromo-4-hydroxy-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide (PubChem CID 25237251) has the molecular formula C17H10Br2N2O4 and a molecular weight of 466.09 g/mol. Its IUPAC name is 3,5-dibromo-4-hydroxy-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3,5-dibromo-4-hydroxy-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
PubChem CID25237251
Molecular FormulaC17H10Br2N2O4
Molecular Weight466.09 g/mol
Exact Mass463.90
IUPAC Name3,5-dibromo-4-hydroxy-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1coc2ccccc2c1=O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C17H10Br2N2O4/c18-12-5-9(6-13(19)16(12)23)17(24)21-20-7-10-8-25-14-4-2-1-3-11(14)15(10)22/h1-8,23H,(H,21,24)/b20-7+
InChIKeyWETLMRYZKKKZTK-IFRROFPPSA-N
XLogP3.79
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.09
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-hydroxy-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide?
The IUPAC name of 3,5-dibromo-4-hydroxy-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide (CID 25237251) is 3,5-dibromo-4-hydroxy-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide.
What is the SMILES notation for 3,5-dibromo-4-hydroxy-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide?
The canonical SMILES for 3,5-dibromo-4-hydroxy-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide is O=C(N/N=C/c1coc2ccccc2c1=O)c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 3,5-dibromo-4-hydroxy-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide?
The InChIKey is WETLMRYZKKKZTK-IFRROFPPSA-N. The full InChI is InChI=1S/C17H10Br2N2O4/c18-12-5-9(6-13(19)16(12)23)17(24)21-20-7-10-8-25-14-4-2-1-3-11(14)15(10)22/h1-8,23H,(H,21,24)/b20-7+.
What are the key properties of 3,5-dibromo-4-hydroxy-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide?
3,5-dibromo-4-hydroxy-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide has a molecular weight of 466.09 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-hydroxy-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide is sourced from PubChem (CID 25237251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).