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

C14H15NO3 — CID 64866505

IUPAC2-(3-oxopentan-2-yl)-4H-isoquinoline-1,3-dione
SMILESCCC(=O)C(C)N1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C14H15NO3/c1-3-12(16)9(2)15-13(17)8-10-6-4-5-7-11(10)14(15)18/h4-7,9H,3,8H2,1-2H3
InChIKeyUDSKWPPFCVDYTG-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.58
Rot. Bonds3

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

2-(3-oxopentan-2-yl)-4H-isoquinoline-1,3-dione (PubChem CID 64866505) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-(3-oxopentan-2-yl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(3-oxopentan-2-yl)-4H-isoquinoline-1,3-dione
PubChem CID64866505
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name2-(3-oxopentan-2-yl)-4H-isoquinoline-1,3-dione
SMILESCCC(=O)C(C)N1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C14H15NO3/c1-3-12(16)9(2)15-13(17)8-10-6-4-5-7-11(10)14(15)18/h4-7,9H,3,8H2,1-2H3
InChIKeyUDSKWPPFCVDYTG-UHFFFAOYSA-N
XLogP1.58
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid
CID 43123754
2-(1,3-dioxo-4H-isoquinolin-2-yl)butanamide
CID 165354402
2-(1-hydroxy-3-methylbutan-2-yl)-4H-isoquinoline-1,3-dione
CID 79244253
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methylbutanamide
CID 142327337
1-(3-oxopentan-2-yl)-3,4-dihydroquinolin-2-one
CID 64865861
2-(3-oxopentan-2-yl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104526095
2-(1,3-dioxo-4H-isoquinolin-2-yl)propanenitrile
CID 55029145
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methylbutanamide;ethane;molecular hydrogen
CID 144947828
2-(1,3-dioxo-4H-isoquinolin-2-yl)-4-methoxybutanoic acid
CID 62478449
2-(2-aminobutyl)-4H-isoquinoline-1,3-dione
CID 62038047
2-(2-oxopropyl)-4H-isoquinoline-1,3-dione
CID 62024142
2-(3-oxobutyl)-4H-isoquinoline-1,3-dione
CID 55211630

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxopentan-2-yl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-(3-oxopentan-2-yl)-4H-isoquinoline-1,3-dione (CID 64866505) is 2-(3-oxopentan-2-yl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-(3-oxopentan-2-yl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-(3-oxopentan-2-yl)-4H-isoquinoline-1,3-dione is CCC(=O)C(C)N1C(=O)Cc2ccccc2C1=O.
What is the InChIKey of 2-(3-oxopentan-2-yl)-4H-isoquinoline-1,3-dione?
The InChIKey is UDSKWPPFCVDYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-3-12(16)9(2)15-13(17)8-10-6-4-5-7-11(10)14(15)18/h4-7,9H,3,8H2,1-2H3.
What are the key properties of 2-(3-oxopentan-2-yl)-4H-isoquinoline-1,3-dione?
2-(3-oxopentan-2-yl)-4H-isoquinoline-1,3-dione has a molecular weight of 245.28 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxopentan-2-yl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 64866505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).