2-(2-aminobutyl)-4H-isoquinoline-1,3-dione

C13H16N2O2 — CID 62038047

IUPAC2-(2-aminobutyl)-4H-isoquinoline-1,3-dione
SMILESCCC(N)CN1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C13H16N2O2/c1-2-10(14)8-15-12(16)7-9-5-3-4-6-11(9)13(15)17/h3-6,10H,2,7-8,14H2,1H3
InChIKeyFFGUOEISMKVUHX-UHFFFAOYSA-N
MW232.28 g/mol
LogP0.95
Rot. Bonds3

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

2-(2-aminobutyl)-4H-isoquinoline-1,3-dione (PubChem CID 62038047) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-(2-aminobutyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(2-aminobutyl)-4H-isoquinoline-1,3-dione
PubChem CID62038047
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-(2-aminobutyl)-4H-isoquinoline-1,3-dione
SMILESCCC(N)CN1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C13H16N2O2/c1-2-10(14)8-15-12(16)7-9-5-3-4-6-11(9)13(15)17/h3-6,10H,2,7-8,14H2,1H3
InChIKeyFFGUOEISMKVUHX-UHFFFAOYSA-N
XLogP0.95
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.95
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-(2-aminobutyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-(2-aminobutyl)-4H-isoquinoline-1,3-dione (CID 62038047) is 2-(2-aminobutyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-(2-aminobutyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-(2-aminobutyl)-4H-isoquinoline-1,3-dione is CCC(N)CN1C(=O)Cc2ccccc2C1=O.
What is the InChIKey of 2-(2-aminobutyl)-4H-isoquinoline-1,3-dione?
The InChIKey is FFGUOEISMKVUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-2-10(14)8-15-12(16)7-9-5-3-4-6-11(9)13(15)17/h3-6,10H,2,7-8,14H2,1H3.
What are the key properties of 2-(2-aminobutyl)-4H-isoquinoline-1,3-dione?
2-(2-aminobutyl)-4H-isoquinoline-1,3-dione has a molecular weight of 232.28 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminobutyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 62038047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).