4a,5-dihydro-4H-isoquinoline-1,3-dione

C9H9NO2 — CID 54259436

IUPAC4a,5-dihydro-4H-isoquinoline-1,3-dione
SMILESO=C1CC2CC=CC=C2C(=O)N1
InChIInChI=1S/C9H9NO2/c11-8-5-6-3-1-2-4-7(6)9(12)10-8/h1-2,4,6H,3,5H2,(H,10,11,12)
InChIKeyRCKZINPUPRHYPA-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.54
Rot. Bonds

About 4a,5-dihydro-4H-isoquinoline-1,3-dione

4a,5-dihydro-4H-isoquinoline-1,3-dione (PubChem CID 54259436) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 4a,5-dihydro-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name4a,5-dihydro-4H-isoquinoline-1,3-dione
PubChem CID54259436
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name4a,5-dihydro-4H-isoquinoline-1,3-dione
SMILESO=C1CC2CC=CC=C2C(=O)N1
InChIInChI=1S/C9H9NO2/c11-8-5-6-3-1-2-4-7(6)9(12)10-8/h1-2,4,6H,3,5H2,(H,10,11,12)
InChIKeyRCKZINPUPRHYPA-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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[(2E,5R,6E)-5,7-dimethyl-4-oxonona-2,6,8-trienyl]piperidine-2,6-dione
CID 163190323
4-[(E)-5-methyl-4-oxo-hex-2-enyl]piperidine-2,6-dione
CID 49802348
4-[(2E)-2-(2-oxocyclopentylidene)ethyl]piperidine-2,6-dione
CID 49802349
Tetrahydroisoquinoline-1,3-dione
CID 20478685
Tetrahydroisoquinolinone
CID 66591041
1-Oxotetrahydroisoquinoline-4-carboxamide
CID 135563821
4-[(2E,5R,6Z)-5,7-dimethyl-4-oxonona-2,6,8-trienyl]piperidine-2,6-dione
CID 163150089
3-Cyclohexa-2,4-dien-1-ylpyrrole-2,5-dione
CID 19021935
6a,9b-Dihydrobenzo[de]isoquinoline-1,3-dione
CID 59779939
4a,5-Dihydroisoquinoline-1,3,4-trione
CID 66912707
6-Methylidene-4,7-dihydroisoquinoline-1,3-dione
CID 67714589
4a,8a-dihydro-4H-isoquinoline-1,3-dione
CID 69117159

Frequently Asked Questions

What is the IUPAC name of 4a,5-dihydro-4H-isoquinoline-1,3-dione?
The IUPAC name of 4a,5-dihydro-4H-isoquinoline-1,3-dione (CID 54259436) is 4a,5-dihydro-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 4a,5-dihydro-4H-isoquinoline-1,3-dione?
The canonical SMILES for 4a,5-dihydro-4H-isoquinoline-1,3-dione is O=C1CC2CC=CC=C2C(=O)N1.
What is the InChIKey of 4a,5-dihydro-4H-isoquinoline-1,3-dione?
The InChIKey is RCKZINPUPRHYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c11-8-5-6-3-1-2-4-7(6)9(12)10-8/h1-2,4,6H,3,5H2,(H,10,11,12).
What are the key properties of 4a,5-dihydro-4H-isoquinoline-1,3-dione?
4a,5-dihydro-4H-isoquinoline-1,3-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 4a,5-dihydro-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 54259436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).