2-(1-hydroxy-3-methylbutan-2-yl)-4H-isoquinoline-1,3-dione

C14H17NO3 — CID 79244253

IUPAC2-(1-hydroxy-3-methylbutan-2-yl)-4H-isoquinoline-1,3-dione
SMILESCC(C)C(CO)N1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C14H17NO3/c1-9(2)12(8-16)15-13(17)7-10-5-3-4-6-11(10)14(15)18/h3-6,9,12,16H,7-8H2,1-2H3
InChIKeyJQUWYFYJBVFHBG-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.23
Rot. Bonds3

About 2-(1-hydroxy-3-methylbutan-2-yl)-4H-isoquinoline-1,3-dione

2-(1-hydroxy-3-methylbutan-2-yl)-4H-isoquinoline-1,3-dione (PubChem CID 79244253) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-(1-hydroxy-3-methylbutan-2-yl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(1-hydroxy-3-methylbutan-2-yl)-4H-isoquinoline-1,3-dione
PubChem CID79244253
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-(1-hydroxy-3-methylbutan-2-yl)-4H-isoquinoline-1,3-dione
SMILESCC(C)C(CO)N1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C14H17NO3/c1-9(2)12(8-16)15-13(17)7-10-5-3-4-6-11(10)14(15)18/h3-6,9,12,16H,7-8H2,1-2H3
InChIKeyJQUWYFYJBVFHBG-UHFFFAOYSA-N
XLogP1.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1-hydroxy-3-methylbutan-2-yl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-(1-hydroxy-3-methylbutan-2-yl)-4H-isoquinoline-1,3-dione (CID 79244253) is 2-(1-hydroxy-3-methylbutan-2-yl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-(1-hydroxy-3-methylbutan-2-yl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-(1-hydroxy-3-methylbutan-2-yl)-4H-isoquinoline-1,3-dione is CC(C)C(CO)N1C(=O)Cc2ccccc2C1=O.
What is the InChIKey of 2-(1-hydroxy-3-methylbutan-2-yl)-4H-isoquinoline-1,3-dione?
The InChIKey is JQUWYFYJBVFHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9(2)12(8-16)15-13(17)7-10-5-3-4-6-11(10)14(15)18/h3-6,9,12,16H,7-8H2,1-2H3.
What are the key properties of 2-(1-hydroxy-3-methylbutan-2-yl)-4H-isoquinoline-1,3-dione?
2-(1-hydroxy-3-methylbutan-2-yl)-4H-isoquinoline-1,3-dione has a molecular weight of 247.29 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-3-methylbutan-2-yl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 79244253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).