4a,5-dihydroisoquinoline-4,6-dione

C9H7NO2 — CID 118879358

IUPAC4a,5-dihydroisoquinoline-4,6-dione
SMILESO=C1C=CC2=CN=CC(=O)C2C1
InChIInChI=1S/C9H7NO2/c11-7-2-1-6-4-10-5-9(12)8(6)3-7/h1-2,4-5,8H,3H2
InChIKeyLXFMUTJWLGUGJX-UHFFFAOYSA-N
MW161.16 g/mol
LogP0.67
Rot. Bonds

About 4a,5-dihydroisoquinoline-4,6-dione

4a,5-dihydroisoquinoline-4,6-dione (PubChem CID 118879358) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 4a,5-dihydroisoquinoline-4,6-dione.

Molecular Properties

Compound Name4a,5-dihydroisoquinoline-4,6-dione
PubChem CID118879358
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name4a,5-dihydroisoquinoline-4,6-dione
SMILESO=C1C=CC2=CN=CC(=O)C2C1
InChIInChI=1S/C9H7NO2/c11-7-2-1-6-4-10-5-9(12)8(6)3-7/h1-2,4-5,8H,3H2
InChIKeyLXFMUTJWLGUGJX-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

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Frequently Asked Questions

What is the IUPAC name of 4a,5-dihydroisoquinoline-4,6-dione?
The IUPAC name of 4a,5-dihydroisoquinoline-4,6-dione (CID 118879358) is 4a,5-dihydroisoquinoline-4,6-dione.
What is the SMILES notation for 4a,5-dihydroisoquinoline-4,6-dione?
The canonical SMILES for 4a,5-dihydroisoquinoline-4,6-dione is O=C1C=CC2=CN=CC(=O)C2C1.
What is the InChIKey of 4a,5-dihydroisoquinoline-4,6-dione?
The InChIKey is LXFMUTJWLGUGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c11-7-2-1-6-4-10-5-9(12)8(6)3-7/h1-2,4-5,8H,3H2.
What are the key properties of 4a,5-dihydroisoquinoline-4,6-dione?
4a,5-dihydroisoquinoline-4,6-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 4a,5-dihydroisoquinoline-4,6-dione is sourced from PubChem (CID 118879358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).