4-[3-ethenyl-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one

C28H25N5O5 — CID 91155418

About 4-[3-ethenyl-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one

4-[3-ethenyl-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one (PubChem CID 91155418) has the molecular formula C28H25N5O5 and a molecular weight of 511.54 g/mol. Its IUPAC name is 4-[3-ethenyl-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[3-ethenyl-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
• PubChem CID: 91155418
• Molecular Formula: C28H25N5O5
• Molecular Weight: 511.54 g/mol
• Exact Mass: 511.19
• IUPAC Name: 4-[3-ethenyl-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
• SMILES: C=Cc1cc(C(C)=NO)cc(-c2nn(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)c1
• InChI: InChI=1S/C28H25N5O5/c1-3-19-14-20(18(2)30-35)16-21(15-19)27-23-6-4-5-7-24(23)28(34)32(29-27)26-17-22(8-9-25(26)33(36)37)31-10-12-38-13-11-31/h3-9,14-17,35H,1,10-13H2,2H3
• InChIKey: MIFDMGXOQGKXGQ-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 123.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.54
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-ethenyl-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one?

The IUPAC name of 4-[3-ethenyl-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one (CID 91155418) is 4-[3-ethenyl-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one.

What is the SMILES notation for 4-[3-ethenyl-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one?

The canonical SMILES for 4-[3-ethenyl-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one is C=Cc1cc(C(C)=NO)cc(-c2nn(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)c1.

What is the InChIKey of 4-[3-ethenyl-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one?

The InChIKey is MIFDMGXOQGKXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O5/c1-3-19-14-20(18(2)30-35)16-21(15-19)27-23-6-4-5-7-24(23)28(34)32(29-27)26-17-22(8-9-25(26)33(36)37)31-10-12-38-13-11-31/h3-9,14-17,35H,1,10-13H2,2H3.

What are the key properties of 4-[3-ethenyl-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one?

4-[3-ethenyl-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one has a molecular weight of 511.54 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-ethenyl-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one is sourced from PubChem (CID 91155418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).