1-(1,1,2,2,2-pentadeuterioethyl)pyrrole-2,5-dione

C6H7NO2 — CID 71309877

IUPAC1-(1,1,2,2,2-pentadeuterioethyl)pyrrole-2,5-dione
SMILES[2H]C([2H])([2H])C([2H])([2H])N1C(=O)C=CC1=O
InChIInChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3/i1D3,2D2
InChIKeyHDFGOPSGAURCEO-ZBJDZAJPSA-N
MW130.16 g/mol
LogP-0.07
Rot. Bonds2

About 1-(1,1,2,2,2-pentadeuterioethyl)pyrrole-2,5-dione

1-(1,1,2,2,2-pentadeuterioethyl)pyrrole-2,5-dione (PubChem CID 71309877) has the molecular formula C6H7NO2 and a molecular weight of 130.16 g/mol. Its IUPAC name is 1-(1,1,2,2,2-pentadeuterioethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(1,1,2,2,2-pentadeuterioethyl)pyrrole-2,5-dione
PubChem CID71309877
Molecular FormulaC6H7NO2
Molecular Weight130.16 g/mol
Exact Mass130.08
IUPAC Name1-(1,1,2,2,2-pentadeuterioethyl)pyrrole-2,5-dione
SMILES[2H]C([2H])([2H])C([2H])([2H])N1C(=O)C=CC1=O
InChIInChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3/i1D3,2D2
InChIKeyHDFGOPSGAURCEO-ZBJDZAJPSA-N
XLogP-0.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.16
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,2,2-pentadeuterioethyl)pyrrole-2,5-dione?
The IUPAC name of 1-(1,1,2,2,2-pentadeuterioethyl)pyrrole-2,5-dione (CID 71309877) is 1-(1,1,2,2,2-pentadeuterioethyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(1,1,2,2,2-pentadeuterioethyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(1,1,2,2,2-pentadeuterioethyl)pyrrole-2,5-dione is [2H]C([2H])([2H])C([2H])([2H])N1C(=O)C=CC1=O.
What is the InChIKey of 1-(1,1,2,2,2-pentadeuterioethyl)pyrrole-2,5-dione?
The InChIKey is HDFGOPSGAURCEO-ZBJDZAJPSA-N. The full InChI is InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3/i1D3,2D2.
What are the key properties of 1-(1,1,2,2,2-pentadeuterioethyl)pyrrole-2,5-dione?
1-(1,1,2,2,2-pentadeuterioethyl)pyrrole-2,5-dione has a molecular weight of 130.16 g/mol, XLogP of -0.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,2-pentadeuterioethyl)pyrrole-2,5-dione is sourced from PubChem (CID 71309877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).