2-(2-propan-2-ylphenyl)-4H-isoquinoline-1,3-dione

C18H17NO2 — CID 10850290

IUPAC2-(2-propan-2-ylphenyl)-4H-isoquinoline-1,3-dione
SMILESCC(C)c1ccccc1N1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C18H17NO2/c1-12(2)14-8-5-6-10-16(14)19-17(20)11-13-7-3-4-9-15(13)18(19)21/h3-10,12H,11H2,1-2H3
InChIKeyQXLOGTBVICXJRU-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.54
Rot. Bonds2

About 2-(2-propan-2-ylphenyl)-4H-isoquinoline-1,3-dione

2-(2-propan-2-ylphenyl)-4H-isoquinoline-1,3-dione (PubChem CID 10850290) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(2-propan-2-ylphenyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(2-propan-2-ylphenyl)-4H-isoquinoline-1,3-dione
PubChem CID10850290
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name2-(2-propan-2-ylphenyl)-4H-isoquinoline-1,3-dione
SMILESCC(C)c1ccccc1N1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C18H17NO2/c1-12(2)14-8-5-6-10-16(14)19-17(20)11-13-7-3-4-9-15(13)18(19)21/h3-10,12H,11H2,1-2H3
InChIKeyQXLOGTBVICXJRU-UHFFFAOYSA-N
XLogP3.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-ylphenyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-(2-propan-2-ylphenyl)-4H-isoquinoline-1,3-dione (CID 10850290) is 2-(2-propan-2-ylphenyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-(2-propan-2-ylphenyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-(2-propan-2-ylphenyl)-4H-isoquinoline-1,3-dione is CC(C)c1ccccc1N1C(=O)Cc2ccccc2C1=O.
What is the InChIKey of 2-(2-propan-2-ylphenyl)-4H-isoquinoline-1,3-dione?
The InChIKey is QXLOGTBVICXJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-12(2)14-8-5-6-10-16(14)19-17(20)11-13-7-3-4-9-15(13)18(19)21/h3-10,12H,11H2,1-2H3.
What are the key properties of 2-(2-propan-2-ylphenyl)-4H-isoquinoline-1,3-dione?
2-(2-propan-2-ylphenyl)-4H-isoquinoline-1,3-dione has a molecular weight of 279.34 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-ylphenyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 10850290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).