N-[(Z)-3-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C23H17BrN4O5 — CID 137195520

About N-[(Z)-3-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 137195520) has the molecular formula C23H17BrN4O5 and a molecular weight of 509.32 g/mol. Its IUPAC name is N-[(Z)-3-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 137195520
• Molecular Formula: C23H17BrN4O5
• Molecular Weight: 509.32 g/mol
• Exact Mass: 508.04
• IUPAC Name: N-[(Z)-3-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(NN=Cc1cc(Br)ccc1O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C23H17BrN4O5/c24-18-8-11-21(29)17(13-18)14-25-27-23(31)20(26-22(30)16-4-2-1-3-5-16)12-15-6-9-19(10-7-15)28(32)33/h1-14,29H,(H,26,30)(H,27,31)/b20-12-,25-14?
• InChIKey: FZBLLIZYIUDSND-RCUWXBNRSA-N
• XLogP: 3.98
• TPSA: 133.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.32
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 137195520) is N-[(Z)-3-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(NN=Cc1cc(Br)ccc1O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-3-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is FZBLLIZYIUDSND-RCUWXBNRSA-N. The full InChI is InChI=1S/C23H17BrN4O5/c24-18-8-11-21(29)17(13-18)14-25-27-23(31)20(26-22(30)16-4-2-1-3-5-16)12-15-6-9-19(10-7-15)28(32)33/h1-14,29H,(H,26,30)(H,27,31)/b20-12-,25-14?.

What are the key properties of N-[(Z)-3-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 509.32 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 137195520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).