5-bromo-3-diethoxyphosphoryl-3-hydroxy-1H-indol-2-one

C12H15BrNO5P — CID 2881740

IUPAC5-bromo-3-diethoxyphosphoryl-3-hydroxy-1H-indol-2-one
SMILESCCOP(=O)(OCC)C1(O)C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C12H15BrNO5P/c1-3-18-20(17,19-4-2)12(16)9-7-8(13)5-6-10(9)14-11(12)15/h5-7,16H,3-4H2,1-2H3,(H,14,15)
InChIKeyJAKUQHVGXURMGL-UHFFFAOYSA-N
MW364.13 g/mol
LogP2.81
Rot. Bonds5

About 5-bromo-3-diethoxyphosphoryl-3-hydroxy-1H-indol-2-one

5-bromo-3-diethoxyphosphoryl-3-hydroxy-1H-indol-2-one (PubChem CID 2881740) has the molecular formula C12H15BrNO5P and a molecular weight of 364.13 g/mol. Its IUPAC name is 5-bromo-3-diethoxyphosphoryl-3-hydroxy-1H-indol-2-one.

Molecular Properties

Compound Name5-bromo-3-diethoxyphosphoryl-3-hydroxy-1H-indol-2-one
PubChem CID2881740
Molecular FormulaC12H15BrNO5P
Molecular Weight364.13 g/mol
Exact Mass362.99
IUPAC Name5-bromo-3-diethoxyphosphoryl-3-hydroxy-1H-indol-2-one
SMILESCCOP(=O)(OCC)C1(O)C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C12H15BrNO5P/c1-3-18-20(17,19-4-2)12(16)9-7-8(13)5-6-10(9)14-11(12)15/h5-7,16H,3-4H2,1-2H3,(H,14,15)
InChIKeyJAKUQHVGXURMGL-UHFFFAOYSA-N
XLogP2.81
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.13
LogP ≤ 52.81
H-Bond Donors ≤ 52
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-bromo-3-diethoxyphosphoryl-3-hydroxy-1H-indol-2-one?
The IUPAC name of 5-bromo-3-diethoxyphosphoryl-3-hydroxy-1H-indol-2-one (CID 2881740) is 5-bromo-3-diethoxyphosphoryl-3-hydroxy-1H-indol-2-one.
What is the SMILES notation for 5-bromo-3-diethoxyphosphoryl-3-hydroxy-1H-indol-2-one?
The canonical SMILES for 5-bromo-3-diethoxyphosphoryl-3-hydroxy-1H-indol-2-one is CCOP(=O)(OCC)C1(O)C(=O)Nc2ccc(Br)cc21.
What is the InChIKey of 5-bromo-3-diethoxyphosphoryl-3-hydroxy-1H-indol-2-one?
The InChIKey is JAKUQHVGXURMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrNO5P/c1-3-18-20(17,19-4-2)12(16)9-7-8(13)5-6-10(9)14-11(12)15/h5-7,16H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 5-bromo-3-diethoxyphosphoryl-3-hydroxy-1H-indol-2-one?
5-bromo-3-diethoxyphosphoryl-3-hydroxy-1H-indol-2-one has a molecular weight of 364.13 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-diethoxyphosphoryl-3-hydroxy-1H-indol-2-one is sourced from PubChem (CID 2881740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).