4a,5,6,8a-tetrahydro-1H-quinoline-2,3,4-trione

C9H9NO3 — CID 57054508

IUPAC4a,5,6,8a-tetrahydro-1H-quinoline-2,3,4-trione
SMILESO=C1NC2C=CCCC2C(=O)C1=O
InChIInChI=1S/C9H9NO3/c11-7-5-3-1-2-4-6(5)10-9(13)8(7)12/h2,4-6H,1,3H2,(H,10,13)
InChIKeyLFCPBQTUCJOGQV-UHFFFAOYSA-N
MW179.17 g/mol
LogP-0.41
Rot. Bonds

About 4a,5,6,8a-tetrahydro-1H-quinoline-2,3,4-trione

4a,5,6,8a-tetrahydro-1H-quinoline-2,3,4-trione (PubChem CID 57054508) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 4a,5,6,8a-tetrahydro-1H-quinoline-2,3,4-trione.

Molecular Properties

Compound Name4a,5,6,8a-tetrahydro-1H-quinoline-2,3,4-trione
PubChem CID57054508
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name4a,5,6,8a-tetrahydro-1H-quinoline-2,3,4-trione
SMILESO=C1NC2C=CCCC2C(=O)C1=O
InChIInChI=1S/C9H9NO3/c11-7-5-3-1-2-4-6(5)10-9(13)8(7)12/h2,4-6H,1,3H2,(H,10,13)
InChIKeyLFCPBQTUCJOGQV-UHFFFAOYSA-N
XLogP-0.41
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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-2,3,4-trione?
The IUPAC name of 4a,5,6,8a-tetrahydro-1H-quinoline-2,3,4-trione (CID 57054508) is 4a,5,6,8a-tetrahydro-1H-quinoline-2,3,4-trione.
What is the SMILES notation for 4a,5,6,8a-tetrahydro-1H-quinoline-2,3,4-trione?
The canonical SMILES for 4a,5,6,8a-tetrahydro-1H-quinoline-2,3,4-trione is O=C1NC2C=CCCC2C(=O)C1=O.
What is the InChIKey of 4a,5,6,8a-tetrahydro-1H-quinoline-2,3,4-trione?
The InChIKey is LFCPBQTUCJOGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c11-7-5-3-1-2-4-6(5)10-9(13)8(7)12/h2,4-6H,1,3H2,(H,10,13).
What are the key properties of 4a,5,6,8a-tetrahydro-1H-quinoline-2,3,4-trione?
4a,5,6,8a-tetrahydro-1H-quinoline-2,3,4-trione has a molecular weight of 179.17 g/mol, XLogP of -0.41, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5,6,8a-tetrahydro-1H-quinoline-2,3,4-trione is sourced from PubChem (CID 57054508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).