2-prop-2-enylisoquinoline-1,3,4-trione

C12H9NO3 — CID 11629882

IUPAC2-prop-2-enylisoquinoline-1,3,4-trione
SMILESC=CCN1C(=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H9NO3/c1-2-7-13-11(15)9-6-4-3-5-8(9)10(14)12(13)16/h2-6H,1,7H2
InChIKeyRFPACNBGGYBCGT-UHFFFAOYSA-N
MW215.21 g/mol
LogP1.04
Rot. Bonds2

About 2-prop-2-enylisoquinoline-1,3,4-trione

2-prop-2-enylisoquinoline-1,3,4-trione (PubChem CID 11629882) has the molecular formula C12H9NO3 and a molecular weight of 215.21 g/mol. Its IUPAC name is 2-prop-2-enylisoquinoline-1,3,4-trione.

Molecular Properties

Compound Name2-prop-2-enylisoquinoline-1,3,4-trione
PubChem CID11629882
Molecular FormulaC12H9NO3
Molecular Weight215.21 g/mol
Exact Mass215.06
IUPAC Name2-prop-2-enylisoquinoline-1,3,4-trione
SMILESC=CCN1C(=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H9NO3/c1-2-7-13-11(15)9-6-4-3-5-8(9)10(14)12(13)16/h2-6H,1,7H2
InChIKeyRFPACNBGGYBCGT-UHFFFAOYSA-N
XLogP1.04
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enylisoquinoline-1,3,4-trione?
The IUPAC name of 2-prop-2-enylisoquinoline-1,3,4-trione (CID 11629882) is 2-prop-2-enylisoquinoline-1,3,4-trione.
What is the SMILES notation for 2-prop-2-enylisoquinoline-1,3,4-trione?
The canonical SMILES for 2-prop-2-enylisoquinoline-1,3,4-trione is C=CCN1C(=O)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-prop-2-enylisoquinoline-1,3,4-trione?
The InChIKey is RFPACNBGGYBCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3/c1-2-7-13-11(15)9-6-4-3-5-8(9)10(14)12(13)16/h2-6H,1,7H2.
What are the key properties of 2-prop-2-enylisoquinoline-1,3,4-trione?
2-prop-2-enylisoquinoline-1,3,4-trione has a molecular weight of 215.21 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylisoquinoline-1,3,4-trione is sourced from PubChem (CID 11629882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).