2-deuteriooxyisoindole-1,3-dione

C8H5NO3 — CID 146169877

IUPAC2-deuteriooxyisoindole-1,3-dione
SMILES[2H]ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)8(11)9(7)12/h1-4,12H/i12D
InChIKeyCFMZSMGAMPBRBE-UQBWLURTSA-N
MW164.14 g/mol
LogP0.67
Rot. Bonds1

About 2-deuteriooxyisoindole-1,3-dione

2-deuteriooxyisoindole-1,3-dione (PubChem CID 146169877) has the molecular formula C8H5NO3 and a molecular weight of 164.14 g/mol. Its IUPAC name is 2-deuteriooxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-deuteriooxyisoindole-1,3-dione
PubChem CID146169877
Molecular FormulaC8H5NO3
Molecular Weight164.14 g/mol
Exact Mass164.03
IUPAC Name2-deuteriooxyisoindole-1,3-dione
SMILES[2H]ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)8(11)9(7)12/h1-4,12H/i12D
InChIKeyCFMZSMGAMPBRBE-UQBWLURTSA-N
XLogP0.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.14
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyisoindole-1,3-dione
CID 66775726
azane;2-hydroxyisoindole-1,3-dione
CID 67653341
CID 66974961
CID 66974961
2-hydroxyisoindole-1,3-dione;propane
CID 143899638
CID 58970820
CID 58970820
CID 58635188
CID 58635188
2-(2-hydroxypropan-2-yl)isoindole-1,3-dione
CID 10035842
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
bis(1,3-dioxoisoindol-2-yl) oxalate
CID 13423760
bis(1,3-dioxoisoindol-2-yl) carbonate
CID 12876455
2-[5-(1,3-dioxoisoindol-2-yl)naphthalen-1-yl]isoindole-1,3-dione
CID 1109044
potassium;2-chloroisoindole-1,3-dione;hydride
CID 175533491

Frequently Asked Questions

What is the IUPAC name of 2-deuteriooxyisoindole-1,3-dione?
The IUPAC name of 2-deuteriooxyisoindole-1,3-dione (CID 146169877) is 2-deuteriooxyisoindole-1,3-dione.
What is the SMILES notation for 2-deuteriooxyisoindole-1,3-dione?
The canonical SMILES for 2-deuteriooxyisoindole-1,3-dione is [2H]ON1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-deuteriooxyisoindole-1,3-dione?
The InChIKey is CFMZSMGAMPBRBE-UQBWLURTSA-N. The full InChI is InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)8(11)9(7)12/h1-4,12H/i12D.
What are the key properties of 2-deuteriooxyisoindole-1,3-dione?
2-deuteriooxyisoindole-1,3-dione has a molecular weight of 164.14 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuteriooxyisoindole-1,3-dione is sourced from PubChem (CID 146169877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).