2-(3-methoxypropyl)-3-oxo-1H-isoindole-4-carboxylic acid

C13H15NO4 — CID 2064477

IUPAC2-(3-methoxypropyl)-3-oxo-1H-isoindole-4-carboxylic acid
SMILESCOCCCN1Cc2cccc(C(=O)O)c2C1=O
InChIInChI=1S/C13H15NO4/c1-18-7-3-6-14-8-9-4-2-5-10(13(16)17)11(9)12(14)15/h2,4-5H,3,6-8H2,1H3,(H,16,17)
InChIKeyRFLKTRPBCMIEMW-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.38
Rot. Bonds5

About 2-(3-methoxypropyl)-3-oxo-1H-isoindole-4-carboxylic acid

2-(3-methoxypropyl)-3-oxo-1H-isoindole-4-carboxylic acid (PubChem CID 2064477) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-3-oxo-1H-isoindole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxypropyl)-3-oxo-1H-isoindole-4-carboxylic acid
PubChem CID2064477
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-(3-methoxypropyl)-3-oxo-1H-isoindole-4-carboxylic acid
SMILESCOCCCN1Cc2cccc(C(=O)O)c2C1=O
InChIInChI=1S/C13H15NO4/c1-18-7-3-6-14-8-9-4-2-5-10(13(16)17)11(9)12(14)15/h2,4-5H,3,6-8H2,1H3,(H,16,17)
InChIKeyRFLKTRPBCMIEMW-UHFFFAOYSA-N
XLogP1.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropyl)-3-oxo-1H-isoindole-4-carboxylic acid?
The IUPAC name of 2-(3-methoxypropyl)-3-oxo-1H-isoindole-4-carboxylic acid (CID 2064477) is 2-(3-methoxypropyl)-3-oxo-1H-isoindole-4-carboxylic acid.
What is the SMILES notation for 2-(3-methoxypropyl)-3-oxo-1H-isoindole-4-carboxylic acid?
The canonical SMILES for 2-(3-methoxypropyl)-3-oxo-1H-isoindole-4-carboxylic acid is COCCCN1Cc2cccc(C(=O)O)c2C1=O.
What is the InChIKey of 2-(3-methoxypropyl)-3-oxo-1H-isoindole-4-carboxylic acid?
The InChIKey is RFLKTRPBCMIEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-18-7-3-6-14-8-9-4-2-5-10(13(16)17)11(9)12(14)15/h2,4-5H,3,6-8H2,1H3,(H,16,17).
What are the key properties of 2-(3-methoxypropyl)-3-oxo-1H-isoindole-4-carboxylic acid?
2-(3-methoxypropyl)-3-oxo-1H-isoindole-4-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-3-oxo-1H-isoindole-4-carboxylic acid is sourced from PubChem (CID 2064477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).