(2R,3Z)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methylidene]-2-(4-nitrophenyl)spiro[2,10b-dihydropyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione

C30H25N3O6 — CID 91897435

About (2R,3Z)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methylidene]-2-(4-nitrophenyl)spiro[2,10b-dihydropyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione

(2R,3Z)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methylidene]-2-(4-nitrophenyl)spiro[2,10b-dihydropyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione (PubChem CID 91897435) has the molecular formula C30H25N3O6 and a molecular weight of 523.55 g/mol. Its IUPAC name is (2R,3Z)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methylidene]-2-(4-nitrophenyl)spiro[2,10b-dihydropyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (2R,3Z)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methylidene]-2-(4-nitrophenyl)spiro[2,10b-dihydropyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione
• PubChem CID: 91897435
• Molecular Formula: C30H25N3O6
• Molecular Weight: 523.55 g/mol
• Exact Mass: 523.17
• IUPAC Name: (2R,3Z)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methylidene]-2-(4-nitrophenyl)spiro[2,10b-dihydropyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione
• SMILES: CC(C)(C)O/C(O)=C1/[C@H](c2ccc([N+](=O)[O-])cc2)C2(C(=O)c3ccccc3C2=O)C2c3ccccc3C=NN12
• InChI: InChI=1S/C30H25N3O6/c1-29(2,3)39-28(36)24-23(17-12-14-19(15-13-17)33(37)38)30(26(34)21-10-6-7-11-22(21)27(30)35)25-20-9-5-4-8-18(20)16-31-32(24)25/h4-16,23,25,36H,1-3H3/b28-24-/t23-,25?/m0/s1
• InChIKey: XKXJVJZAFNJDAV-TTWCKONFSA-N
• XLogP: 5.69
• TPSA: 122.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.55
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 (2R,3Z)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methylidene]-2-(4-nitrophenyl)spiro[2,10b-dihydropyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione?

The IUPAC name of (2R,3Z)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methylidene]-2-(4-nitrophenyl)spiro[2,10b-dihydropyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione (CID 91897435) is (2R,3Z)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methylidene]-2-(4-nitrophenyl)spiro[2,10b-dihydropyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione.

What is the SMILES notation for (2R,3Z)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methylidene]-2-(4-nitrophenyl)spiro[2,10b-dihydropyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione?

The canonical SMILES for (2R,3Z)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methylidene]-2-(4-nitrophenyl)spiro[2,10b-dihydropyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione is CC(C)(C)O/C(O)=C1/[C@H](c2ccc([N+](=O)[O-])cc2)C2(C(=O)c3ccccc3C2=O)C2c3ccccc3C=NN12.

What is the InChIKey of (2R,3Z)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methylidene]-2-(4-nitrophenyl)spiro[2,10b-dihydropyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione?

The InChIKey is XKXJVJZAFNJDAV-TTWCKONFSA-N. The full InChI is InChI=1S/C30H25N3O6/c1-29(2,3)39-28(36)24-23(17-12-14-19(15-13-17)33(37)38)30(26(34)21-10-6-7-11-22(21)27(30)35)25-20-9-5-4-8-18(20)16-31-32(24)25/h4-16,23,25,36H,1-3H3/b28-24-/t23-,25?/m0/s1.

What are the key properties of (2R,3Z)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methylidene]-2-(4-nitrophenyl)spiro[2,10b-dihydropyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione?

(2R,3Z)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methylidene]-2-(4-nitrophenyl)spiro[2,10b-dihydropyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione has a molecular weight of 523.55 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3Z)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methylidene]-2-(4-nitrophenyl)spiro[2,10b-dihydropyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione is sourced from PubChem (CID 91897435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).