5-(diethoxyphosphorylmethoxy)-2,3-dihydro-1H-isoindole

C13H20NO4P — CID 59132381

IUPAC5-(diethoxyphosphorylmethoxy)-2,3-dihydro-1H-isoindole
SMILESCCOP(=O)(COc1ccc2c(c1)CNC2)OCC
InChIInChI=1S/C13H20NO4P/c1-3-17-19(15,18-4-2)10-16-13-6-5-11-8-14-9-12(11)7-13/h5-7,14H,3-4,8-10H2,1-2H3
InChIKeyJFNCYCBWFRWJJD-UHFFFAOYSA-N
MW285.28 g/mol
LogP2.89
Rot. Bonds7

About 5-(diethoxyphosphorylmethoxy)-2,3-dihydro-1H-isoindole

5-(diethoxyphosphorylmethoxy)-2,3-dihydro-1H-isoindole (PubChem CID 59132381) has the molecular formula C13H20NO4P and a molecular weight of 285.28 g/mol. Its IUPAC name is 5-(diethoxyphosphorylmethoxy)-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Name5-(diethoxyphosphorylmethoxy)-2,3-dihydro-1H-isoindole
PubChem CID59132381
Molecular FormulaC13H20NO4P
Molecular Weight285.28 g/mol
Exact Mass285.11
IUPAC Name5-(diethoxyphosphorylmethoxy)-2,3-dihydro-1H-isoindole
SMILESCCOP(=O)(COc1ccc2c(c1)CNC2)OCC
InChIInChI=1S/C13H20NO4P/c1-3-17-19(15,18-4-2)10-16-13-6-5-11-8-14-9-12(11)7-13/h5-7,14H,3-4,8-10H2,1-2H3
InChIKeyJFNCYCBWFRWJJD-UHFFFAOYSA-N
XLogP2.89
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(diethoxyphosphorylmethoxy)-2,3-dihydro-1H-isoindole?
The IUPAC name of 5-(diethoxyphosphorylmethoxy)-2,3-dihydro-1H-isoindole (CID 59132381) is 5-(diethoxyphosphorylmethoxy)-2,3-dihydro-1H-isoindole.
What is the SMILES notation for 5-(diethoxyphosphorylmethoxy)-2,3-dihydro-1H-isoindole?
The canonical SMILES for 5-(diethoxyphosphorylmethoxy)-2,3-dihydro-1H-isoindole is CCOP(=O)(COc1ccc2c(c1)CNC2)OCC.
What is the InChIKey of 5-(diethoxyphosphorylmethoxy)-2,3-dihydro-1H-isoindole?
The InChIKey is JFNCYCBWFRWJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20NO4P/c1-3-17-19(15,18-4-2)10-16-13-6-5-11-8-14-9-12(11)7-13/h5-7,14H,3-4,8-10H2,1-2H3.
What are the key properties of 5-(diethoxyphosphorylmethoxy)-2,3-dihydro-1H-isoindole?
5-(diethoxyphosphorylmethoxy)-2,3-dihydro-1H-isoindole has a molecular weight of 285.28 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethoxyphosphorylmethoxy)-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 59132381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).