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

C19H19NO2 — CID 3821462

IUPAC2-(3-methyl-4-propan-2-ylphenyl)-4H-isoquinoline-1,3-dione
SMILESCc1cc(N2C(=O)Cc3ccccc3C2=O)ccc1C(C)C
InChIInChI=1S/C19H19NO2/c1-12(2)16-9-8-15(10-13(16)3)20-18(21)11-14-6-4-5-7-17(14)19(20)22/h4-10,12H,11H2,1-3H3
InChIKeyRFNALUUJDJPIET-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.85
Rot. Bonds2

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

2-(3-methyl-4-propan-2-ylphenyl)-4H-isoquinoline-1,3-dione (PubChem CID 3821462) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-(3-methyl-4-propan-2-ylphenyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(3-methyl-4-propan-2-ylphenyl)-4H-isoquinoline-1,3-dione
PubChem CID3821462
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Name2-(3-methyl-4-propan-2-ylphenyl)-4H-isoquinoline-1,3-dione
SMILESCc1cc(N2C(=O)Cc3ccccc3C2=O)ccc1C(C)C
InChIInChI=1S/C19H19NO2/c1-12(2)16-9-8-15(10-13(16)3)20-18(21)11-14-6-4-5-7-17(14)19(20)22/h4-10,12H,11H2,1-3H3
InChIKeyRFNALUUJDJPIET-UHFFFAOYSA-N
XLogP3.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.85
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-(3-methyl-4-propan-2-ylphenyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-(3-methyl-4-propan-2-ylphenyl)-4H-isoquinoline-1,3-dione (CID 3821462) is 2-(3-methyl-4-propan-2-ylphenyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-(3-methyl-4-propan-2-ylphenyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-(3-methyl-4-propan-2-ylphenyl)-4H-isoquinoline-1,3-dione is Cc1cc(N2C(=O)Cc3ccccc3C2=O)ccc1C(C)C.
What is the InChIKey of 2-(3-methyl-4-propan-2-ylphenyl)-4H-isoquinoline-1,3-dione?
The InChIKey is RFNALUUJDJPIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2/c1-12(2)16-9-8-15(10-13(16)3)20-18(21)11-14-6-4-5-7-17(14)19(20)22/h4-10,12H,11H2,1-3H3.
What are the key properties of 2-(3-methyl-4-propan-2-ylphenyl)-4H-isoquinoline-1,3-dione?
2-(3-methyl-4-propan-2-ylphenyl)-4H-isoquinoline-1,3-dione has a molecular weight of 293.37 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-propan-2-ylphenyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 3821462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).