3,4a-dihydroquinoline-4,5-dione

C9H7NO2 — CID 22372813

IUPAC3,4a-dihydroquinoline-4,5-dione
SMILESO=C1C=CC=C2N=CCC(=O)C12
InChIInChI=1S/C9H7NO2/c11-7-3-1-2-6-9(7)8(12)4-5-10-6/h1-3,5,9H,4H2
InChIKeyCTQCNTZNULFZDY-UHFFFAOYSA-N
MW161.16 g/mol
LogP0.67
Rot. Bonds

About 3,4a-dihydroquinoline-4,5-dione

3,4a-dihydroquinoline-4,5-dione (PubChem CID 22372813) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 3,4a-dihydroquinoline-4,5-dione.

Molecular Properties

Compound Name3,4a-dihydroquinoline-4,5-dione
PubChem CID22372813
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name3,4a-dihydroquinoline-4,5-dione
SMILESO=C1C=CC=C2N=CCC(=O)C12
InChIInChI=1S/C9H7NO2/c11-7-3-1-2-6-9(7)8(12)4-5-10-6/h1-3,5,9H,4H2
InChIKeyCTQCNTZNULFZDY-UHFFFAOYSA-N
XLogP0.67
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzo[g]quinoline-5,6-dione
CID 129866068
3,4a-Dihydroquinoline-4,7-dione
CID 17936447
4a,5-dihydro-3H-quinolin-4-one;hydrochloride
CID 67450455
4a,5-dihydro-3H-quinolin-4-one
CID 67450456
4,4a-dihydro-3H-quinolin-5-one
CID 68843701
4a,5-dihydro-3H-quinolin-4-one;hydrobromide
CID 89676133
4a,5-dihydro-3H-quinolin-4-one;dihydrochloride
CID 89676136
3,4a-Dihydro-1,10-phenanthroline-4,5-dione
CID 138734786

Frequently Asked Questions

What is the IUPAC name of 3,4a-dihydroquinoline-4,5-dione?
The IUPAC name of 3,4a-dihydroquinoline-4,5-dione (CID 22372813) is 3,4a-dihydroquinoline-4,5-dione.
What is the SMILES notation for 3,4a-dihydroquinoline-4,5-dione?
The canonical SMILES for 3,4a-dihydroquinoline-4,5-dione is O=C1C=CC=C2N=CCC(=O)C12.
What is the InChIKey of 3,4a-dihydroquinoline-4,5-dione?
The InChIKey is CTQCNTZNULFZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c11-7-3-1-2-6-9(7)8(12)4-5-10-6/h1-3,5,9H,4H2.
What are the key properties of 3,4a-dihydroquinoline-4,5-dione?
3,4a-dihydroquinoline-4,5-dione has a molecular weight of 161.16 g/mol, XLogP of 0.67, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4a-dihydroquinoline-4,5-dione is sourced from PubChem (CID 22372813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).