4a,5-dihydroisoquinoline-1,3,4-trione

C9H7NO3 — CID 66912707

IUPAC4a,5-dihydroisoquinoline-1,3,4-trione
SMILESO=C1NC(=O)C2=CC=CCC2C1=O
InChIInChI=1S/C9H7NO3/c11-7-5-3-1-2-4-6(5)8(12)10-9(7)13/h1-2,4-5H,3H2,(H,10,12,13)
InChIKeyMDZRCZHXTDYCBZ-UHFFFAOYSA-N
MW177.16 g/mol
LogP-0.29
Rot. Bonds

About 4a,5-dihydroisoquinoline-1,3,4-trione

4a,5-dihydroisoquinoline-1,3,4-trione (PubChem CID 66912707) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 4a,5-dihydroisoquinoline-1,3,4-trione.

Molecular Properties

Compound Name4a,5-dihydroisoquinoline-1,3,4-trione
PubChem CID66912707
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name4a,5-dihydroisoquinoline-1,3,4-trione
SMILESO=C1NC(=O)C2=CC=CCC2C1=O
InChIInChI=1S/C9H7NO3/c11-7-5-3-1-2-4-6(5)8(12)10-9(7)13/h1-2,4-5H,3H2,(H,10,12,13)
InChIKeyMDZRCZHXTDYCBZ-UHFFFAOYSA-N
XLogP-0.29
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4a,5-dihydroisoquinoline-1,3,4-trione?
The IUPAC name of 4a,5-dihydroisoquinoline-1,3,4-trione (CID 66912707) is 4a,5-dihydroisoquinoline-1,3,4-trione.
What is the SMILES notation for 4a,5-dihydroisoquinoline-1,3,4-trione?
The canonical SMILES for 4a,5-dihydroisoquinoline-1,3,4-trione is O=C1NC(=O)C2=CC=CCC2C1=O.
What is the InChIKey of 4a,5-dihydroisoquinoline-1,3,4-trione?
The InChIKey is MDZRCZHXTDYCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c11-7-5-3-1-2-4-6(5)8(12)10-9(7)13/h1-2,4-5H,3H2,(H,10,12,13).
What are the key properties of 4a,5-dihydroisoquinoline-1,3,4-trione?
4a,5-dihydroisoquinoline-1,3,4-trione has a molecular weight of 177.16 g/mol, XLogP of -0.29, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5-dihydroisoquinoline-1,3,4-trione is sourced from PubChem (CID 66912707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).