2-(2-but-3-ynoxyethoxy)isoindole-1,3-dione

C14H13NO4 — CID 134109741

IUPAC2-(2-but-3-ynoxyethoxy)isoindole-1,3-dione
SMILESC#CCCOCCON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H13NO4/c1-2-3-8-18-9-10-19-15-13(16)11-6-4-5-7-12(11)14(15)17/h1,4-7H,3,8-10H2
InChIKeyZSEWVQRWFJDBOI-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.25
Rot. Bonds6

About 2-(2-but-3-ynoxyethoxy)isoindole-1,3-dione

2-(2-but-3-ynoxyethoxy)isoindole-1,3-dione (PubChem CID 134109741) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-(2-but-3-ynoxyethoxy)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-but-3-ynoxyethoxy)isoindole-1,3-dione
PubChem CID134109741
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name2-(2-but-3-ynoxyethoxy)isoindole-1,3-dione
SMILESC#CCCOCCON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H13NO4/c1-2-3-8-18-9-10-19-15-13(16)11-6-4-5-7-12(11)14(15)17/h1,4-7H,3,8-10H2
InChIKeyZSEWVQRWFJDBOI-UHFFFAOYSA-N
XLogP1.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-but-3-ynoxyethoxy)isoindole-1,3-dione?
The IUPAC name of 2-(2-but-3-ynoxyethoxy)isoindole-1,3-dione (CID 134109741) is 2-(2-but-3-ynoxyethoxy)isoindole-1,3-dione.
What is the SMILES notation for 2-(2-but-3-ynoxyethoxy)isoindole-1,3-dione?
The canonical SMILES for 2-(2-but-3-ynoxyethoxy)isoindole-1,3-dione is C#CCCOCCON1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(2-but-3-ynoxyethoxy)isoindole-1,3-dione?
The InChIKey is ZSEWVQRWFJDBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-2-3-8-18-9-10-19-15-13(16)11-6-4-5-7-12(11)14(15)17/h1,4-7H,3,8-10H2.
What are the key properties of 2-(2-but-3-ynoxyethoxy)isoindole-1,3-dione?
2-(2-but-3-ynoxyethoxy)isoindole-1,3-dione has a molecular weight of 259.26 g/mol, XLogP of 1.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-but-3-ynoxyethoxy)isoindole-1,3-dione is sourced from PubChem (CID 134109741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).