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

C13H15NO3 — CID 20551260

IUPAC2-(3-methoxypropyl)-4H-isoquinoline-1,3-dione
SMILESCOCCCN1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C13H15NO3/c1-17-8-4-7-14-12(15)9-10-5-2-3-6-11(10)13(14)16/h2-3,5-6H,4,7-9H2,1H3
InChIKeyVVMOBJQQPOKOII-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.25
Rot. Bonds4

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

2-(3-methoxypropyl)-4H-isoquinoline-1,3-dione (PubChem CID 20551260) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(3-methoxypropyl)-4H-isoquinoline-1,3-dione
PubChem CID20551260
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-(3-methoxypropyl)-4H-isoquinoline-1,3-dione
SMILESCOCCCN1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C13H15NO3/c1-17-8-4-7-14-12(15)9-10-5-2-3-6-11(10)13(14)16/h2-3,5-6H,4,7-9H2,1H3
InChIKeyVVMOBJQQPOKOII-UHFFFAOYSA-N
XLogP1.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-(3-methoxypropyl)-4H-isoquinoline-1,3-dione (CID 20551260) is 2-(3-methoxypropyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-(3-methoxypropyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-(3-methoxypropyl)-4H-isoquinoline-1,3-dione is COCCCN1C(=O)Cc2ccccc2C1=O.
What is the InChIKey of 2-(3-methoxypropyl)-4H-isoquinoline-1,3-dione?
The InChIKey is VVMOBJQQPOKOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-17-8-4-7-14-12(15)9-10-5-2-3-6-11(10)13(14)16/h2-3,5-6H,4,7-9H2,1H3.
What are the key properties of 2-(3-methoxypropyl)-4H-isoquinoline-1,3-dione?
2-(3-methoxypropyl)-4H-isoquinoline-1,3-dione has a molecular weight of 233.27 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 20551260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).