4a,5,6,8a-tetrahydro-1H-quinoline-2,4-dione

C9H11NO2 — CID 68665545

IUPAC4a,5,6,8a-tetrahydro-1H-quinoline-2,4-dione
SMILESO=C1CC(=O)C2CCC=CC2N1
InChIInChI=1S/C9H11NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h2,4,6-7H,1,3,5H2,(H,10,12)
InChIKeyJXBCEQPBDBBQLD-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.41
Rot. Bonds

About 4a,5,6,8a-tetrahydro-1H-quinoline-2,4-dione

4a,5,6,8a-tetrahydro-1H-quinoline-2,4-dione (PubChem CID 68665545) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 4a,5,6,8a-tetrahydro-1H-quinoline-2,4-dione.

Molecular Properties

Compound Name4a,5,6,8a-tetrahydro-1H-quinoline-2,4-dione
PubChem CID68665545
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name4a,5,6,8a-tetrahydro-1H-quinoline-2,4-dione
SMILESO=C1CC(=O)C2CCC=CC2N1
InChIInChI=1S/C9H11NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h2,4,6-7H,1,3,5H2,(H,10,12)
InChIKeyJXBCEQPBDBBQLD-UHFFFAOYSA-N
XLogP0.41
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4a,5,6,8a-tetrahydro-1H-quinoline-2,4-dione?
The IUPAC name of 4a,5,6,8a-tetrahydro-1H-quinoline-2,4-dione (CID 68665545) is 4a,5,6,8a-tetrahydro-1H-quinoline-2,4-dione.
What is the SMILES notation for 4a,5,6,8a-tetrahydro-1H-quinoline-2,4-dione?
The canonical SMILES for 4a,5,6,8a-tetrahydro-1H-quinoline-2,4-dione is O=C1CC(=O)C2CCC=CC2N1.
What is the InChIKey of 4a,5,6,8a-tetrahydro-1H-quinoline-2,4-dione?
The InChIKey is JXBCEQPBDBBQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h2,4,6-7H,1,3,5H2,(H,10,12).
What are the key properties of 4a,5,6,8a-tetrahydro-1H-quinoline-2,4-dione?
4a,5,6,8a-tetrahydro-1H-quinoline-2,4-dione has a molecular weight of 165.19 g/mol, XLogP of 0.41, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5,6,8a-tetrahydro-1H-quinoline-2,4-dione is sourced from PubChem (CID 68665545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).