N-[3-[2-[1-(2,4-dihydroxy-5-nitrophenyl)ethylidene]hydrazinyl]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C24H19N5O8 — CID 5000840

About N-[3-[2-[1-(2,4-dihydroxy-5-nitrophenyl)ethylidene]hydrazinyl]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[3-[2-[1-(2,4-dihydroxy-5-nitrophenyl)ethylidene]hydrazinyl]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 5000840) has the molecular formula C24H19N5O8 and a molecular weight of 505.44 g/mol. Its IUPAC name is N-[3-[2-[1-(2,4-dihydroxy-5-nitrophenyl)ethylidene]hydrazinyl]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[2-[1-(2,4-dihydroxy-5-nitrophenyl)ethylidene]hydrazinyl]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 5000840
• Molecular Formula: C24H19N5O8
• Molecular Weight: 505.44 g/mol
• Exact Mass: 505.12
• IUPAC Name: N-[3-[2-[1-(2,4-dihydroxy-5-nitrophenyl)ethylidene]hydrazinyl]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CC(=NNC(=O)C(=Cc1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1)c1cc([N+](=O)[O-])c(O)cc1O
• InChI: InChI=1S/C24H19N5O8/c1-14(18-12-20(29(36)37)22(31)13-21(18)30)26-27-24(33)19(25-23(32)16-7-3-2-4-8-16)11-15-6-5-9-17(10-15)28(34)35/h2-13,30-31H,1H3,(H,25,32)(H,27,33)
• InChIKey: CLCNDTMOTMJMGE-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 197.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.44
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[1-(2,4-dihydroxy-5-nitrophenyl)ethylidene]hydrazinyl]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[3-[2-[1-(2,4-dihydroxy-5-nitrophenyl)ethylidene]hydrazinyl]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 5000840) is N-[3-[2-[1-(2,4-dihydroxy-5-nitrophenyl)ethylidene]hydrazinyl]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[3-[2-[1-(2,4-dihydroxy-5-nitrophenyl)ethylidene]hydrazinyl]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[3-[2-[1-(2,4-dihydroxy-5-nitrophenyl)ethylidene]hydrazinyl]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is CC(=NNC(=O)C(=Cc1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1)c1cc([N+](=O)[O-])c(O)cc1O.

What is the InChIKey of N-[3-[2-[1-(2,4-dihydroxy-5-nitrophenyl)ethylidene]hydrazinyl]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is CLCNDTMOTMJMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O8/c1-14(18-12-20(29(36)37)22(31)13-21(18)30)26-27-24(33)19(25-23(32)16-7-3-2-4-8-16)11-15-6-5-9-17(10-15)28(34)35/h2-13,30-31H,1H3,(H,25,32)(H,27,33).

What are the key properties of N-[3-[2-[1-(2,4-dihydroxy-5-nitrophenyl)ethylidene]hydrazinyl]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[3-[2-[1-(2,4-dihydroxy-5-nitrophenyl)ethylidene]hydrazinyl]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 505.44 g/mol, XLogP of 3.23, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[1-(2,4-dihydroxy-5-nitrophenyl)ethylidene]hydrazinyl]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 5000840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).