4,7-dihydroxy-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C8H9NO4 — CID 69364491

IUPAC4,7-dihydroxy-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1NC(=O)C2C(O)C=CC(O)C12
InChIInChI=1S/C8H9NO4/c10-3-1-2-4(11)6-5(3)7(12)9-8(6)13/h1-6,10-11H,(H,9,12,13)
InChIKeyRFPHHAPDVLOTMX-UHFFFAOYSA-N
MW183.16 g/mol
LogP-1.83
Rot. Bonds

About 4,7-dihydroxy-3a,4,7,7a-tetrahydroisoindole-1,3-dione

4,7-dihydroxy-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 69364491) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is 4,7-dihydroxy-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name4,7-dihydroxy-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID69364491
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name4,7-dihydroxy-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1NC(=O)C2C(O)C=CC(O)C12
InChIInChI=1S/C8H9NO4/c10-3-1-2-4(11)6-5(3)7(12)9-8(6)13/h1-6,10-11H,(H,9,12,13)
InChIKeyRFPHHAPDVLOTMX-UHFFFAOYSA-N
XLogP-1.83
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 5-1.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4,7-dihydroxy-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 4,7-dihydroxy-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 69364491) is 4,7-dihydroxy-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 4,7-dihydroxy-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 4,7-dihydroxy-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1NC(=O)C2C(O)C=CC(O)C12.
What is the InChIKey of 4,7-dihydroxy-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is RFPHHAPDVLOTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c10-3-1-2-4(11)6-5(3)7(12)9-8(6)13/h1-6,10-11H,(H,9,12,13).
What are the key properties of 4,7-dihydroxy-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
4,7-dihydroxy-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 183.16 g/mol, XLogP of -1.83, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dihydroxy-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 69364491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).