N-[2-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide

C25H20N6O5 — CID 2831900

About N-[2-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide

N-[2-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide (PubChem CID 2831900) has the molecular formula C25H20N6O5 and a molecular weight of 484.47 g/mol. Its IUPAC name is N-[2-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
• PubChem CID: 2831900
• Molecular Formula: C25H20N6O5
• Molecular Weight: 484.47 g/mol
• Exact Mass: 484.15
• IUPAC Name: N-[2-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
• SMILES: CC(=NNC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H20N6O5/c1-15(16-11-13-18(14-12-16)31(35)36)27-30-25(34)22(26-23(32)17-7-3-2-4-8-17)21-19-9-5-6-10-20(19)24(33)29-28-21/h2-14,22H,1H3,(H,26,32)(H,29,33)(H,30,34)
• InChIKey: LVIGJWRKTYQBJW-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 159.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.47
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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-[2-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?

The IUPAC name of N-[2-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide (CID 2831900) is N-[2-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide.

What is the SMILES notation for N-[2-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?

The canonical SMILES for N-[2-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide is CC(=NNC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[2-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?

The InChIKey is LVIGJWRKTYQBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O5/c1-15(16-11-13-18(14-12-16)31(35)36)27-30-25(34)22(26-23(32)17-7-3-2-4-8-17)21-19-9-5-6-10-20(19)24(33)29-28-21/h2-14,22H,1H3,(H,26,32)(H,29,33)(H,30,34).

What are the key properties of N-[2-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?

N-[2-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide has a molecular weight of 484.47 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 2831900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).