2-(1,3-dioxo-4H-isoquinolin-2-yl)butanamide

C13H14N2O3 — CID 165354402

IUPAC2-(1,3-dioxo-4H-isoquinolin-2-yl)butanamide
SMILESCCC(C(N)=O)N1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C13H14N2O3/c1-2-10(12(14)17)15-11(16)7-8-5-3-4-6-9(8)13(15)18/h3-6,10H,2,7H2,1H3,(H2,14,17)
InChIKeyHTKXZUGUICQOSB-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.48
Rot. Bonds3

About 2-(1,3-dioxo-4H-isoquinolin-2-yl)butanamide

2-(1,3-dioxo-4H-isoquinolin-2-yl)butanamide (PubChem CID 165354402) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-(1,3-dioxo-4H-isoquinolin-2-yl)butanamide.

Molecular Properties

Compound Name2-(1,3-dioxo-4H-isoquinolin-2-yl)butanamide
PubChem CID165354402
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-(1,3-dioxo-4H-isoquinolin-2-yl)butanamide
SMILESCCC(C(N)=O)N1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C13H14N2O3/c1-2-10(12(14)17)15-11(16)7-8-5-3-4-6-9(8)13(15)18/h3-6,10H,2,7H2,1H3,(H2,14,17)
InChIKeyHTKXZUGUICQOSB-UHFFFAOYSA-N
XLogP0.48
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.48
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-(1,3-dioxo-4H-isoquinolin-2-yl)butanamide?
The IUPAC name of 2-(1,3-dioxo-4H-isoquinolin-2-yl)butanamide (CID 165354402) is 2-(1,3-dioxo-4H-isoquinolin-2-yl)butanamide.
What is the SMILES notation for 2-(1,3-dioxo-4H-isoquinolin-2-yl)butanamide?
The canonical SMILES for 2-(1,3-dioxo-4H-isoquinolin-2-yl)butanamide is CCC(C(N)=O)N1C(=O)Cc2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxo-4H-isoquinolin-2-yl)butanamide?
The InChIKey is HTKXZUGUICQOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-2-10(12(14)17)15-11(16)7-8-5-3-4-6-9(8)13(15)18/h3-6,10H,2,7H2,1H3,(H2,14,17).
What are the key properties of 2-(1,3-dioxo-4H-isoquinolin-2-yl)butanamide?
2-(1,3-dioxo-4H-isoquinolin-2-yl)butanamide has a molecular weight of 246.27 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-4H-isoquinolin-2-yl)butanamide is sourced from PubChem (CID 165354402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).