7a-deuterio-3aH-isoindole-1,3-dione

C8H7NO2 — CID 175749281

IUPAC7a-deuterio-3aH-isoindole-1,3-dione
SMILES[2H]C12C=CC=CC1C(=O)NC2=O
InChIInChI=1S/C8H7NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-6H,(H,9,10,11)/i5D
InChIKeyRDHHZPRHIKNBBI-UICOGKGYSA-N
MW150.16 g/mol
LogP0.00
Rot. Bonds

About 7a-deuterio-3aH-isoindole-1,3-dione

7a-deuterio-3aH-isoindole-1,3-dione (PubChem CID 175749281) has the molecular formula C8H7NO2 and a molecular weight of 150.16 g/mol. Its IUPAC name is 7a-deuterio-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name7a-deuterio-3aH-isoindole-1,3-dione
PubChem CID175749281
Molecular FormulaC8H7NO2
Molecular Weight150.16 g/mol
Exact Mass150.05
IUPAC Name7a-deuterio-3aH-isoindole-1,3-dione
SMILES[2H]C12C=CC=CC1C(=O)NC2=O
InChIInChI=1S/C8H7NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-6H,(H,9,10,11)/i5D
InChIKeyRDHHZPRHIKNBBI-UICOGKGYSA-N
XLogP0.00
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.16
LogP ≤ 50.00
H-Bond Donors ≤ 51
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 7a-deuterio-3aH-isoindole-1,3-dione?
The IUPAC name of 7a-deuterio-3aH-isoindole-1,3-dione (CID 175749281) is 7a-deuterio-3aH-isoindole-1,3-dione.
What is the SMILES notation for 7a-deuterio-3aH-isoindole-1,3-dione?
The canonical SMILES for 7a-deuterio-3aH-isoindole-1,3-dione is [2H]C12C=CC=CC1C(=O)NC2=O.
What is the InChIKey of 7a-deuterio-3aH-isoindole-1,3-dione?
The InChIKey is RDHHZPRHIKNBBI-UICOGKGYSA-N. The full InChI is InChI=1S/C8H7NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-6H,(H,9,10,11)/i5D.
What are the key properties of 7a-deuterio-3aH-isoindole-1,3-dione?
7a-deuterio-3aH-isoindole-1,3-dione has a molecular weight of 150.16 g/mol, XLogP of 0.00, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-deuterio-3aH-isoindole-1,3-dione is sourced from PubChem (CID 175749281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).