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

C24H17ClN6O5 — CID 4223197

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

N-[2-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide (PubChem CID 4223197) has the molecular formula C24H17ClN6O5 and a molecular weight of 504.89 g/mol. Its IUPAC name is N-[2-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
• PubChem CID: 4223197
• Molecular Formula: C24H17ClN6O5
• Molecular Weight: 504.89 g/mol
• Exact Mass: 504.09
• IUPAC Name: N-[2-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
• SMILES: O=C(NC(C(=O)NN=Cc1ccc(Cl)c([N+](=O)[O-])c1)c1n[nH]c(=O)c2ccccc12)c1ccccc1
• InChI: InChI=1S/C24H17ClN6O5/c25-18-11-10-14(12-19(18)31(35)36)13-26-29-24(34)21(27-22(32)15-6-2-1-3-7-15)20-16-8-4-5-9-17(16)23(33)30-28-20/h1-13,21H,(H,27,32)(H,29,34)(H,30,33)
• InChIKey: NETHTNLPNXXNTD-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 159.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.89
LogP ≤ 5	3.11
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-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?

The IUPAC name of N-[2-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide (CID 4223197) is N-[2-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide.

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

The canonical SMILES for N-[2-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide is O=C(NC(C(=O)NN=Cc1ccc(Cl)c([N+](=O)[O-])c1)c1n[nH]c(=O)c2ccccc12)c1ccccc1.

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

The InChIKey is NETHTNLPNXXNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN6O5/c25-18-11-10-14(12-19(18)31(35)36)13-26-29-24(34)21(27-22(32)15-6-2-1-3-7-15)20-16-8-4-5-9-17(16)23(33)30-28-20/h1-13,21H,(H,27,32)(H,29,34)(H,30,33).

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

N-[2-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide has a molecular weight of 504.89 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 4223197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).