2,2,3,3-tetradeuterio-4-(1,3-dioxoisoindol-2-yl)pentanedioic acid

C13H11NO6 — CID 87103523

IUPAC2,2,3,3-tetradeuterio-4-(1,3-dioxoisoindol-2-yl)pentanedioic acid
SMILES[2H]C([2H])(C(=O)O)C([2H])([2H])C(C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H11NO6/c15-10(16)6-5-9(13(19)20)14-11(17)7-3-1-2-4-8(7)12(14)18/h1-4,9H,5-6H2,(H,15,16)(H,19,20)/i5D2,6D2
InChIKeyFEFFSKLJNYRHQN-NZLXMSDQSA-N
MW281.26 g/mol
LogP0.60
Rot. Bonds5

About 2,2,3,3-tetradeuterio-4-(1,3-dioxoisoindol-2-yl)pentanedioic acid

2,2,3,3-tetradeuterio-4-(1,3-dioxoisoindol-2-yl)pentanedioic acid (PubChem CID 87103523) has the molecular formula C13H11NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is 2,2,3,3-tetradeuterio-4-(1,3-dioxoisoindol-2-yl)pentanedioic acid.

Molecular Properties

Compound Name2,2,3,3-tetradeuterio-4-(1,3-dioxoisoindol-2-yl)pentanedioic acid
PubChem CID87103523
Molecular FormulaC13H11NO6
Molecular Weight281.26 g/mol
Exact Mass281.08
IUPAC Name2,2,3,3-tetradeuterio-4-(1,3-dioxoisoindol-2-yl)pentanedioic acid
SMILES[2H]C([2H])(C(=O)O)C([2H])([2H])C(C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H11NO6/c15-10(16)6-5-9(13(19)20)14-11(17)7-3-1-2-4-8(7)12(14)18/h1-4,9H,5-6H2,(H,15,16)(H,19,20)/i5D2,6D2
InChIKeyFEFFSKLJNYRHQN-NZLXMSDQSA-N
XLogP0.60
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-[[(2R)-2-carboxy-2-(1,3-dioxoisoindol-2-yl)ethyl]disulfanyl]-2-(1,3-dioxoisoindol-2-yl)propanoic acid
CID 11970104
2-(1,3-dioxoisoindol-2-yl)-4,4-dimethylpentanoic acid
CID 130960815
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methoxybutanoic acid
CID 102042590
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
CID 154722861
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-diphenylphosphorylpropanoic acid
CID 22829099
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-(2-formylphenyl)propanoic acid
CID 101249353
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid
CID 604114
2-(1,3-dioxoisoindol-2-yl)-5-phenylpent-4-ynoic acid
CID 10990785
2-[(2S)-3-hydroxy-1-oxo-1-phenylpropan-2-yl]isoindole-1,3-dione
CID 11140972
2-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propanoic acid
CID 175668475
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)propanoic acid
CID 154723091
(2S)-2-(1,3-dioxoisoindol-2-yl)-5-ethoxy-5-oxopentanoic acid
CID 18640718

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetradeuterio-4-(1,3-dioxoisoindol-2-yl)pentanedioic acid?
The IUPAC name of 2,2,3,3-tetradeuterio-4-(1,3-dioxoisoindol-2-yl)pentanedioic acid (CID 87103523) is 2,2,3,3-tetradeuterio-4-(1,3-dioxoisoindol-2-yl)pentanedioic acid.
What is the SMILES notation for 2,2,3,3-tetradeuterio-4-(1,3-dioxoisoindol-2-yl)pentanedioic acid?
The canonical SMILES for 2,2,3,3-tetradeuterio-4-(1,3-dioxoisoindol-2-yl)pentanedioic acid is [2H]C([2H])(C(=O)O)C([2H])([2H])C(C(=O)O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2,2,3,3-tetradeuterio-4-(1,3-dioxoisoindol-2-yl)pentanedioic acid?
The InChIKey is FEFFSKLJNYRHQN-NZLXMSDQSA-N. The full InChI is InChI=1S/C13H11NO6/c15-10(16)6-5-9(13(19)20)14-11(17)7-3-1-2-4-8(7)12(14)18/h1-4,9H,5-6H2,(H,15,16)(H,19,20)/i5D2,6D2.
What are the key properties of 2,2,3,3-tetradeuterio-4-(1,3-dioxoisoindol-2-yl)pentanedioic acid?
2,2,3,3-tetradeuterio-4-(1,3-dioxoisoindol-2-yl)pentanedioic acid has a molecular weight of 281.26 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetradeuterio-4-(1,3-dioxoisoindol-2-yl)pentanedioic acid is sourced from PubChem (CID 87103523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).