N-[(1S)-2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide

C22H16N6O6 — CID 92847195

About N-[(1S)-2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide

N-[(1S)-2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide (PubChem CID 92847195) has the molecular formula C22H16N6O6 and a molecular weight of 460.41 g/mol. Its IUPAC name is N-[(1S)-2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
• PubChem CID: 92847195
• Molecular Formula: C22H16N6O6
• Molecular Weight: 460.41 g/mol
• Exact Mass: 460.11
• IUPAC Name: N-[(1S)-2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
• SMILES: O=C(N[C@H](C(=O)N/N=C\c1ccc([N+](=O)[O-])o1)c1n[nH]c(=O)c2ccccc12)c1ccccc1
• InChI: InChI=1S/C22H16N6O6/c29-20(13-6-2-1-3-7-13)24-19(18-15-8-4-5-9-16(15)21(30)27-25-18)22(31)26-23-12-14-10-11-17(34-14)28(32)33/h1-12,19H,(H,24,29)(H,26,31)(H,27,30)/b23-12-/t19-/m0/s1
• InChIKey: BDLLKVOJEYSWML-OLRBPVQESA-N
• XLogP: 2.05
• TPSA: 172.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.41
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[(1S)-2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?

The IUPAC name of N-[(1S)-2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide (CID 92847195) is N-[(1S)-2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide.

What is the SMILES notation for N-[(1S)-2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?

The canonical SMILES for N-[(1S)-2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide is O=C(N[C@H](C(=O)N/N=C\c1ccc([N+](=O)[O-])o1)c1n[nH]c(=O)c2ccccc12)c1ccccc1.

What is the InChIKey of N-[(1S)-2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?

The InChIKey is BDLLKVOJEYSWML-OLRBPVQESA-N. The full InChI is InChI=1S/C22H16N6O6/c29-20(13-6-2-1-3-7-13)24-19(18-15-8-4-5-9-16(15)21(30)27-25-18)22(31)26-23-12-14-10-11-17(34-14)28(32)33/h1-12,19H,(H,24,29)(H,26,31)(H,27,30)/b23-12-/t19-/m0/s1.

What are the key properties of N-[(1S)-2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?

N-[(1S)-2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide has a molecular weight of 460.41 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 92847195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).