2-[2-[chloro(ethoxy)phosphoryl]ethyl]isoindole-1,3-dione

C12H13ClNO4P — CID 102021164

IUPAC2-[2-[chloro(ethoxy)phosphoryl]ethyl]isoindole-1,3-dione
SMILESCCOP(=O)(Cl)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H13ClNO4P/c1-2-18-19(13,17)8-7-14-11(15)9-5-3-4-6-10(9)12(14)16/h3-6H,2,7-8H2,1H3
InChIKeyQLETUDGPMWBOLV-UHFFFAOYSA-N
MW301.67 g/mol
LogP2.75
Rot. Bonds5

About 2-[2-[chloro(ethoxy)phosphoryl]ethyl]isoindole-1,3-dione

2-[2-[chloro(ethoxy)phosphoryl]ethyl]isoindole-1,3-dione (PubChem CID 102021164) has the molecular formula C12H13ClNO4P and a molecular weight of 301.67 g/mol. Its IUPAC name is 2-[2-[chloro(ethoxy)phosphoryl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[chloro(ethoxy)phosphoryl]ethyl]isoindole-1,3-dione
PubChem CID102021164
Molecular FormulaC12H13ClNO4P
Molecular Weight301.67 g/mol
Exact Mass301.03
IUPAC Name2-[2-[chloro(ethoxy)phosphoryl]ethyl]isoindole-1,3-dione
SMILESCCOP(=O)(Cl)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H13ClNO4P/c1-2-18-19(13,17)8-7-14-11(15)9-5-3-4-6-10(9)12(14)16/h3-6H,2,7-8H2,1H3
InChIKeyQLETUDGPMWBOLV-UHFFFAOYSA-N
XLogP2.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.67
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(12-diethoxyphosphoryldodecyl)isoindole-1,3-dione
CID 86653412
(1,3-dioxoisoindol-2-yl)methyl-ethoxyphosphinic acid
CID 11174264
2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl-methylphosphoryl]oxybutyl]isoindole-1,3-dione
CID 11869157
2-[5-[(3-chloro-2-hydroxypropyl)-ethoxyphosphoryl]pentyl]isoindole-1,3-dione
CID 21065212
2-[4-[ethoxy(iodomethoxy)phosphoryl]-4-hydroxybutyl]isoindole-1,3-dione
CID 90364643
hydron;2-propylisoindole-1,3-dione
CID 174827386
2-(2-diethoxyphosphoryl-2,2-difluoroethyl)isoindole-1,3-dione
CID 86606190
2-(4-dimethylphosphorylbutyl)isoindole-1,3-dione
CID 10084995
2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]isoindole-1,3-dione
CID 155179726
2-(4-diethoxyphosphinothioylsulfanylbutyl)isoindole-1,3-dione
CID 25131241
2-(2-triethoxysilylethyl)isoindole-1,3-dione
CID 19362095
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038

Frequently Asked Questions

What is the IUPAC name of 2-[2-[chloro(ethoxy)phosphoryl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[chloro(ethoxy)phosphoryl]ethyl]isoindole-1,3-dione (CID 102021164) is 2-[2-[chloro(ethoxy)phosphoryl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[chloro(ethoxy)phosphoryl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[chloro(ethoxy)phosphoryl]ethyl]isoindole-1,3-dione is CCOP(=O)(Cl)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-[chloro(ethoxy)phosphoryl]ethyl]isoindole-1,3-dione?
The InChIKey is QLETUDGPMWBOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClNO4P/c1-2-18-19(13,17)8-7-14-11(15)9-5-3-4-6-10(9)12(14)16/h3-6H,2,7-8H2,1H3.
What are the key properties of 2-[2-[chloro(ethoxy)phosphoryl]ethyl]isoindole-1,3-dione?
2-[2-[chloro(ethoxy)phosphoryl]ethyl]isoindole-1,3-dione has a molecular weight of 301.67 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[chloro(ethoxy)phosphoryl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 102021164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).