2-[[3-(1,3-dioxoisoindol-2-yl)oxy-3,9-dioxo-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecan-9-yl]oxy]isoindole-1,3-dione

C21H16N2O12P2 — CID 130416763

IUPAC2-[[3-(1,3-dioxoisoindol-2-yl)oxy-3,9-dioxo-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecan-9-yl]oxy]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1OP1(=O)OCC2(CO1)COP(=O)(ON1C(=O)c3ccccc3C1=O)OC2
InChIInChI=1S/C21H16N2O12P2/c24-17-13-5-1-2-6-14(13)18(25)22(17)34-36(28)30-9-21(10-31-36)11-32-37(29,33-12-21)35-23-19(26)15-7-3-4-8-16(15)20(23)27/h1-8H,9-12H2
InChIKeyBFLPCTKQYXHFHN-UHFFFAOYSA-N
MW550.31 g/mol
LogP2.74
Rot. Bonds4

About 2-[[3-(1,3-dioxoisoindol-2-yl)oxy-3,9-dioxo-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecan-9-yl]oxy]isoindole-1,3-dione

2-[[3-(1,3-dioxoisoindol-2-yl)oxy-3,9-dioxo-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecan-9-yl]oxy]isoindole-1,3-dione (PubChem CID 130416763) has the molecular formula C21H16N2O12P2 and a molecular weight of 550.31 g/mol. Its IUPAC name is 2-[[3-(1,3-dioxoisoindol-2-yl)oxy-3,9-dioxo-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecan-9-yl]oxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[3-(1,3-dioxoisoindol-2-yl)oxy-3,9-dioxo-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecan-9-yl]oxy]isoindole-1,3-dione
PubChem CID130416763
Molecular FormulaC21H16N2O12P2
Molecular Weight550.31 g/mol
Exact Mass550.02
IUPAC Name2-[[3-(1,3-dioxoisoindol-2-yl)oxy-3,9-dioxo-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecan-9-yl]oxy]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1OP1(=O)OCC2(CO1)COP(=O)(ON1C(=O)c3ccccc3C1=O)OC2
InChIInChI=1S/C21H16N2O12P2/c24-17-13-5-1-2-6-14(13)18(25)22(17)34-36(28)30-9-21(10-31-36)11-32-37(29,33-12-21)35-23-19(26)15-7-3-4-8-16(15)20(23)27/h1-8H,9-12H2
InChIKeyBFLPCTKQYXHFHN-UHFFFAOYSA-N
XLogP2.74
TPSA164.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.31
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-dioxoisoindol-2-yl)oxy-3,9-dioxo-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecan-9-yl]oxy]isoindole-1,3-dione?
The IUPAC name of 2-[[3-(1,3-dioxoisoindol-2-yl)oxy-3,9-dioxo-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecan-9-yl]oxy]isoindole-1,3-dione (CID 130416763) is 2-[[3-(1,3-dioxoisoindol-2-yl)oxy-3,9-dioxo-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecan-9-yl]oxy]isoindole-1,3-dione.
What is the SMILES notation for 2-[[3-(1,3-dioxoisoindol-2-yl)oxy-3,9-dioxo-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecan-9-yl]oxy]isoindole-1,3-dione?
The canonical SMILES for 2-[[3-(1,3-dioxoisoindol-2-yl)oxy-3,9-dioxo-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecan-9-yl]oxy]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1OP1(=O)OCC2(CO1)COP(=O)(ON1C(=O)c3ccccc3C1=O)OC2.
What is the InChIKey of 2-[[3-(1,3-dioxoisoindol-2-yl)oxy-3,9-dioxo-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecan-9-yl]oxy]isoindole-1,3-dione?
The InChIKey is BFLPCTKQYXHFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O12P2/c24-17-13-5-1-2-6-14(13)18(25)22(17)34-36(28)30-9-21(10-31-36)11-32-37(29,33-12-21)35-23-19(26)15-7-3-4-8-16(15)20(23)27/h1-8H,9-12H2.
What are the key properties of 2-[[3-(1,3-dioxoisoindol-2-yl)oxy-3,9-dioxo-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecan-9-yl]oxy]isoindole-1,3-dione?
2-[[3-(1,3-dioxoisoindol-2-yl)oxy-3,9-dioxo-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecan-9-yl]oxy]isoindole-1,3-dione has a molecular weight of 550.31 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-dioxoisoindol-2-yl)oxy-3,9-dioxo-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecan-9-yl]oxy]isoindole-1,3-dione is sourced from PubChem (CID 130416763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).