sodium 3a,4,7,7a-tetrahydroisoindol-2-ide-1,3-dione

C8H8NNaO2 — CID 13187235

IUPACsodium 3a,4,7,7a-tetrahydroisoindol-2-ide-1,3-dione
SMILESO=C1[N-]C(=O)C2CC=CCC12.[Na+]
InChIInChI=1S/C8H9NO2.Na/c10-7-5-3-1-2-4-6(5)8(11)9-7;/h1-2,5-6H,3-4H2,(H,9,10,11);/q;+1/p-1
InChIKeyQDTQNBXCTCOWIX-UHFFFAOYSA-M
MW173.15 g/mol
LogP-1.99
Rot. Bonds

About sodium 3a,4,7,7a-tetrahydroisoindol-2-ide-1,3-dione

sodium 3a,4,7,7a-tetrahydroisoindol-2-ide-1,3-dione (PubChem CID 13187235) has the molecular formula C8H8NNaO2 and a molecular weight of 173.15 g/mol. Its IUPAC name is sodium 3a,4,7,7a-tetrahydroisoindol-2-ide-1,3-dione.

Molecular Properties

Compound Namesodium 3a,4,7,7a-tetrahydroisoindol-2-ide-1,3-dione
PubChem CID13187235
Molecular FormulaC8H8NNaO2
Molecular Weight173.15 g/mol
Exact Mass173.05
IUPAC Namesodium 3a,4,7,7a-tetrahydroisoindol-2-ide-1,3-dione
SMILESO=C1[N-]C(=O)C2CC=CCC12.[Na+]
InChIInChI=1S/C8H9NO2.Na/c10-7-5-3-1-2-4-6(5)8(11)9-7;/h1-2,5-6H,3-4H2,(H,9,10,11);/q;+1/p-1
InChIKeyQDTQNBXCTCOWIX-UHFFFAOYSA-M
XLogP-1.99
TPSA48.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.15
LogP ≤ 5-1.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3a,4,7,7a-tetrahydroisoindol-2-ide-1,3-dione?
The IUPAC name of sodium 3a,4,7,7a-tetrahydroisoindol-2-ide-1,3-dione (CID 13187235) is sodium 3a,4,7,7a-tetrahydroisoindol-2-ide-1,3-dione.
What is the SMILES notation for sodium 3a,4,7,7a-tetrahydroisoindol-2-ide-1,3-dione?
The canonical SMILES for sodium 3a,4,7,7a-tetrahydroisoindol-2-ide-1,3-dione is O=C1[N-]C(=O)C2CC=CCC12.[Na+].
What is the InChIKey of sodium 3a,4,7,7a-tetrahydroisoindol-2-ide-1,3-dione?
The InChIKey is QDTQNBXCTCOWIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9NO2.Na/c10-7-5-3-1-2-4-6(5)8(11)9-7;/h1-2,5-6H,3-4H2,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 3a,4,7,7a-tetrahydroisoindol-2-ide-1,3-dione?
sodium 3a,4,7,7a-tetrahydroisoindol-2-ide-1,3-dione has a molecular weight of 173.15 g/mol, XLogP of -1.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3a,4,7,7a-tetrahydroisoindol-2-ide-1,3-dione is sourced from PubChem (CID 13187235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).