1,4,4a,5-tetrahydroquinoline-2,3-dione

C9H9NO2 — CID 67172636

IUPAC1,4,4a,5-tetrahydroquinoline-2,3-dione
SMILESO=C1CC2CC=CC=C2NC1=O
InChIInChI=1S/C9H9NO2/c11-8-5-6-3-1-2-4-7(6)10-9(8)12/h1-2,4,6H,3,5H2,(H,10,12)
InChIKeyOGPOLTQFNCRBMN-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.54
Rot. Bonds

About 1,4,4a,5-tetrahydroquinoline-2,3-dione

1,4,4a,5-tetrahydroquinoline-2,3-dione (PubChem CID 67172636) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 1,4,4a,5-tetrahydroquinoline-2,3-dione.

Molecular Properties

Compound Name1,4,4a,5-tetrahydroquinoline-2,3-dione
PubChem CID67172636
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name1,4,4a,5-tetrahydroquinoline-2,3-dione
SMILESO=C1CC2CC=CC=C2NC1=O
InChIInChI=1S/C9H9NO2/c11-8-5-6-3-1-2-4-7(6)10-9(8)12/h1-2,4,6H,3,5H2,(H,10,12)
InChIKeyOGPOLTQFNCRBMN-UHFFFAOYSA-N
XLogP0.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4,4a,5-tetrahydroquinoline-2,3-dione?
The IUPAC name of 1,4,4a,5-tetrahydroquinoline-2,3-dione (CID 67172636) is 1,4,4a,5-tetrahydroquinoline-2,3-dione.
What is the SMILES notation for 1,4,4a,5-tetrahydroquinoline-2,3-dione?
The canonical SMILES for 1,4,4a,5-tetrahydroquinoline-2,3-dione is O=C1CC2CC=CC=C2NC1=O.
What is the InChIKey of 1,4,4a,5-tetrahydroquinoline-2,3-dione?
The InChIKey is OGPOLTQFNCRBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c11-8-5-6-3-1-2-4-7(6)10-9(8)12/h1-2,4,6H,3,5H2,(H,10,12).
What are the key properties of 1,4,4a,5-tetrahydroquinoline-2,3-dione?
1,4,4a,5-tetrahydroquinoline-2,3-dione has a molecular weight of 163.18 g/mol, XLogP of 0.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4a,5-tetrahydroquinoline-2,3-dione is sourced from PubChem (CID 67172636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).