2-bromo-N-[1-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide

C17H14Br3N3O3 — CID 3998586

About 2-bromo-N-[1-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide

2-bromo-N-[1-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide (PubChem CID 3998586) has the molecular formula C17H14Br3N3O3 and a molecular weight of 548.03 g/mol. Its IUPAC name is 2-bromo-N-[1-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[1-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
• PubChem CID: 3998586
• Molecular Formula: C17H14Br3N3O3
• Molecular Weight: 548.03 g/mol
• Exact Mass: 544.86
• IUPAC Name: 2-bromo-N-[1-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
• SMILES: CC(NC(=O)c1ccccc1Br)C(=O)NN=Cc1cc(Br)c(O)c(Br)c1
• InChI: InChI=1S/C17H14Br3N3O3/c1-9(22-17(26)11-4-2-3-5-12(11)18)16(25)23-21-8-10-6-13(19)15(24)14(20)7-10/h2-9,24H,1H3,(H,22,26)(H,23,25)
• InChIKey: CVCIOHLECNAGHO-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 90.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.03
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?

The IUPAC name of 2-bromo-N-[1-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide (CID 3998586) is 2-bromo-N-[1-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide.

What is the SMILES notation for 2-bromo-N-[1-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?

The canonical SMILES for 2-bromo-N-[1-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide is CC(NC(=O)c1ccccc1Br)C(=O)NN=Cc1cc(Br)c(O)c(Br)c1.

What is the InChIKey of 2-bromo-N-[1-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?

The InChIKey is CVCIOHLECNAGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br3N3O3/c1-9(22-17(26)11-4-2-3-5-12(11)18)16(25)23-21-8-10-6-13(19)15(24)14(20)7-10/h2-9,24H,1H3,(H,22,26)(H,23,25).

What are the key properties of 2-bromo-N-[1-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?

2-bromo-N-[1-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide has a molecular weight of 548.03 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[1-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 3998586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).