2-(3-methoxypropyl)-3-oxo-1H-isoindole-4-carboxamide

C13H16N2O3 — CID 20854918

IUPAC2-(3-methoxypropyl)-3-oxo-1H-isoindole-4-carboxamide
SMILESCOCCCN1Cc2cccc(C(N)=O)c2C1=O
InChIInChI=1S/C13H16N2O3/c1-18-7-3-6-15-8-9-4-2-5-10(12(14)16)11(9)13(15)17/h2,4-5H,3,6-8H2,1H3,(H2,14,16)
InChIKeyVARCSQSOWLMGTH-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.78
Rot. Bonds5

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

2-(3-methoxypropyl)-3-oxo-1H-isoindole-4-carboxamide (PubChem CID 20854918) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-3-oxo-1H-isoindole-4-carboxamide.

Molecular Properties

Compound Name2-(3-methoxypropyl)-3-oxo-1H-isoindole-4-carboxamide
PubChem CID20854918
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-(3-methoxypropyl)-3-oxo-1H-isoindole-4-carboxamide
SMILESCOCCCN1Cc2cccc(C(N)=O)c2C1=O
InChIInChI=1S/C13H16N2O3/c1-18-7-3-6-15-8-9-4-2-5-10(12(14)16)11(9)13(15)17/h2,4-5H,3,6-8H2,1H3,(H2,14,16)
InChIKeyVARCSQSOWLMGTH-UHFFFAOYSA-N
XLogP0.78
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.78
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-carboxamide?
The IUPAC name of 2-(3-methoxypropyl)-3-oxo-1H-isoindole-4-carboxamide (CID 20854918) is 2-(3-methoxypropyl)-3-oxo-1H-isoindole-4-carboxamide.
What is the SMILES notation for 2-(3-methoxypropyl)-3-oxo-1H-isoindole-4-carboxamide?
The canonical SMILES for 2-(3-methoxypropyl)-3-oxo-1H-isoindole-4-carboxamide is COCCCN1Cc2cccc(C(N)=O)c2C1=O.
What is the InChIKey of 2-(3-methoxypropyl)-3-oxo-1H-isoindole-4-carboxamide?
The InChIKey is VARCSQSOWLMGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-18-7-3-6-15-8-9-4-2-5-10(12(14)16)11(9)13(15)17/h2,4-5H,3,6-8H2,1H3,(H2,14,16).
What are the key properties of 2-(3-methoxypropyl)-3-oxo-1H-isoindole-4-carboxamide?
2-(3-methoxypropyl)-3-oxo-1H-isoindole-4-carboxamide has a molecular weight of 248.28 g/mol, XLogP of 0.78, 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-carboxamide is sourced from PubChem (CID 20854918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).