diethyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate

C36H29N3O8 — CID 101140680

IUPACdiethyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C2(c3ccccc3-c3ccccc32)C2(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c3ccccc3CCN12
InChIInChI=1S/C36H29N3O8/c1-3-46-33(40)31-32(34(41)47-4-2)37-18-17-22-11-5-8-14-28(22)36(37,23-19-24(38(42)43)21-25(20-23)39(44)45)35(31)29-15-9-6-12-26(29)27-13-7-10-16-30(27)35/h5-16,19-21H,3-4,17-18H2,1-2H3
InChIKeyGZERCQYSKMGAER-UHFFFAOYSA-N
MW631.64 g/mol
LogP5.97
Rot. Bonds7

About diethyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate

diethyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate (PubChem CID 101140680) has the molecular formula C36H29N3O8 and a molecular weight of 631.64 g/mol. Its IUPAC name is diethyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
PubChem CID101140680
Molecular FormulaC36H29N3O8
Molecular Weight631.64 g/mol
Exact Mass631.20
IUPAC Namediethyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C2(c3ccccc3-c3ccccc32)C2(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c3ccccc3CCN12
InChIInChI=1S/C36H29N3O8/c1-3-46-33(40)31-32(34(41)47-4-2)37-18-17-22-11-5-8-14-28(22)36(37,23-19-24(38(42)43)21-25(20-23)39(44)45)35(31)29-15-9-6-12-26(29)27-13-7-10-16-30(27)35/h5-16,19-21H,3-4,17-18H2,1-2H3
InChIKeyGZERCQYSKMGAER-UHFFFAOYSA-N
XLogP5.97
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.64
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
The IUPAC name of diethyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate (CID 101140680) is diethyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate.
What is the SMILES notation for diethyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
The canonical SMILES for diethyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)C2(c3ccccc3-c3ccccc32)C2(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c3ccccc3CCN12.
What is the InChIKey of diethyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
The InChIKey is GZERCQYSKMGAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N3O8/c1-3-46-33(40)31-32(34(41)47-4-2)37-18-17-22-11-5-8-14-28(22)36(37,23-19-24(38(42)43)21-25(20-23)39(44)45)35(31)29-15-9-6-12-26(29)27-13-7-10-16-30(27)35/h5-16,19-21H,3-4,17-18H2,1-2H3.
What are the key properties of diethyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate?
diethyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate has a molecular weight of 631.64 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 10b-(3,5-dinitrophenyl)spiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate is sourced from PubChem (CID 101140680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).