5-(3,3-dimethylbut-1-ynyl)isoindole-1,3-dione

C14H13NO2 — CID 118258854

IUPAC5-(3,3-dimethylbut-1-ynyl)isoindole-1,3-dione
SMILESCC(C)(C)C#Cc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C14H13NO2/c1-14(2,3)7-6-9-4-5-10-11(8-9)13(17)15-12(10)16/h4-5,8H,1-3H3,(H,15,16,17)
InChIKeyLTUCUSHQKNFJQW-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.97
Rot. Bonds

About 5-(3,3-dimethylbut-1-ynyl)isoindole-1,3-dione

5-(3,3-dimethylbut-1-ynyl)isoindole-1,3-dione (PubChem CID 118258854) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(3,3-dimethylbut-1-ynyl)isoindole-1,3-dione
PubChem CID118258854
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name5-(3,3-dimethylbut-1-ynyl)isoindole-1,3-dione
SMILESCC(C)(C)C#Cc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C14H13NO2/c1-14(2,3)7-6-9-4-5-10-11(8-9)13(17)15-12(10)16/h4-5,8H,1-3H3,(H,15,16,17)
InChIKeyLTUCUSHQKNFJQW-UHFFFAOYSA-N
XLogP1.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 5-(3,3-dimethylbut-1-ynyl)isoindole-1,3-dione?
The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)isoindole-1,3-dione (CID 118258854) is 5-(3,3-dimethylbut-1-ynyl)isoindole-1,3-dione.
What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)isoindole-1,3-dione?
The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)isoindole-1,3-dione is CC(C)(C)C#Cc1ccc2c(c1)C(=O)NC2=O.
What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)isoindole-1,3-dione?
The InChIKey is LTUCUSHQKNFJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-14(2,3)7-6-9-4-5-10-11(8-9)13(17)15-12(10)16/h4-5,8H,1-3H3,(H,15,16,17).
What are the key properties of 5-(3,3-dimethylbut-1-ynyl)isoindole-1,3-dione?
5-(3,3-dimethylbut-1-ynyl)isoindole-1,3-dione has a molecular weight of 227.26 g/mol, XLogP of 1.97, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbut-1-ynyl)isoindole-1,3-dione is sourced from PubChem (CID 118258854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).