2,4a-dihydroquinoline-3,4-dione

C9H7NO2 — CID 140576030

IUPAC2,4a-dihydroquinoline-3,4-dione
SMILESO=C1CN=C2C=CC=CC2C1=O
InChIInChI=1S/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-4,6H,5H2
InChIKeyWPHOYHONAJRLRJ-UHFFFAOYSA-N
MW161.16 g/mol
LogP0.32
Rot. Bonds

About 2,4a-dihydroquinoline-3,4-dione

2,4a-dihydroquinoline-3,4-dione (PubChem CID 140576030) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 2,4a-dihydroquinoline-3,4-dione.

Molecular Properties

Compound Name2,4a-dihydroquinoline-3,4-dione
PubChem CID140576030
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name2,4a-dihydroquinoline-3,4-dione
SMILESO=C1CN=C2C=CC=CC2C1=O
InChIInChI=1S/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-4,6H,5H2
InChIKeyWPHOYHONAJRLRJ-UHFFFAOYSA-N
XLogP0.32
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 ≤ 50.32
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,4a-dihydroquinoline-3,4-dione?
The IUPAC name of 2,4a-dihydroquinoline-3,4-dione (CID 140576030) is 2,4a-dihydroquinoline-3,4-dione.
What is the SMILES notation for 2,4a-dihydroquinoline-3,4-dione?
The canonical SMILES for 2,4a-dihydroquinoline-3,4-dione is O=C1CN=C2C=CC=CC2C1=O.
What is the InChIKey of 2,4a-dihydroquinoline-3,4-dione?
The InChIKey is WPHOYHONAJRLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-4,6H,5H2.
What are the key properties of 2,4a-dihydroquinoline-3,4-dione?
2,4a-dihydroquinoline-3,4-dione has a molecular weight of 161.16 g/mol, XLogP of 0.32, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4a-dihydroquinoline-3,4-dione is sourced from PubChem (CID 140576030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).