2-oct-1-yn-3-ylisoindole-1,3-dione

C16H17NO2 — CID 11368854

IUPAC2-oct-1-yn-3-ylisoindole-1,3-dione
SMILESC#CC(CCCCC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H17NO2/c1-3-5-6-9-12(4-2)17-15(18)13-10-7-8-11-14(13)16(17)19/h2,7-8,10-12H,3,5-6,9H2,1H3
InChIKeyCLZBASMOCLMBSD-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.86
Rot. Bonds5

About 2-oct-1-yn-3-ylisoindole-1,3-dione

2-oct-1-yn-3-ylisoindole-1,3-dione (PubChem CID 11368854) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-oct-1-yn-3-ylisoindole-1,3-dione.

Molecular Properties

Compound Name2-oct-1-yn-3-ylisoindole-1,3-dione
PubChem CID11368854
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name2-oct-1-yn-3-ylisoindole-1,3-dione
SMILESC#CC(CCCCC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H17NO2/c1-3-5-6-9-12(4-2)17-15(18)13-10-7-8-11-14(13)16(17)19/h2,7-8,10-12H,3,5-6,9H2,1H3
InChIKeyCLZBASMOCLMBSD-UHFFFAOYSA-N
XLogP2.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-oct-1-yn-3-ylisoindole-1,3-dione?
The IUPAC name of 2-oct-1-yn-3-ylisoindole-1,3-dione (CID 11368854) is 2-oct-1-yn-3-ylisoindole-1,3-dione.
What is the SMILES notation for 2-oct-1-yn-3-ylisoindole-1,3-dione?
The canonical SMILES for 2-oct-1-yn-3-ylisoindole-1,3-dione is C#CC(CCCCC)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-oct-1-yn-3-ylisoindole-1,3-dione?
The InChIKey is CLZBASMOCLMBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-3-5-6-9-12(4-2)17-15(18)13-10-7-8-11-14(13)16(17)19/h2,7-8,10-12H,3,5-6,9H2,1H3.
What are the key properties of 2-oct-1-yn-3-ylisoindole-1,3-dione?
2-oct-1-yn-3-ylisoindole-1,3-dione has a molecular weight of 255.32 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oct-1-yn-3-ylisoindole-1,3-dione is sourced from PubChem (CID 11368854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).