5-butan-2-yl-2-pyridin-2-ylisoindole-1,3-dione

C17H16N2O2 — CID 144569853

IUPAC5-butan-2-yl-2-pyridin-2-ylisoindole-1,3-dione
SMILESCCC(C)c1ccc2c(c1)C(=O)N(c1ccccn1)C2=O
InChIInChI=1S/C17H16N2O2/c1-3-11(2)12-7-8-13-14(10-12)17(21)19(16(13)20)15-6-4-5-9-18-15/h4-11H,3H2,1-2H3
InChIKeyPOZZXSCBRCTBSS-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.40
Rot. Bonds3

About 5-butan-2-yl-2-pyridin-2-ylisoindole-1,3-dione

5-butan-2-yl-2-pyridin-2-ylisoindole-1,3-dione (PubChem CID 144569853) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 5-butan-2-yl-2-pyridin-2-ylisoindole-1,3-dione.

Molecular Properties

Compound Name5-butan-2-yl-2-pyridin-2-ylisoindole-1,3-dione
PubChem CID144569853
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name5-butan-2-yl-2-pyridin-2-ylisoindole-1,3-dione
SMILESCCC(C)c1ccc2c(c1)C(=O)N(c1ccccn1)C2=O
InChIInChI=1S/C17H16N2O2/c1-3-11(2)12-7-8-13-14(10-12)17(21)19(16(13)20)15-6-4-5-9-18-15/h4-11H,3H2,1-2H3
InChIKeyPOZZXSCBRCTBSS-UHFFFAOYSA-N
XLogP3.40
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-2-pyridin-2-ylisoindole-1,3-dione?
The IUPAC name of 5-butan-2-yl-2-pyridin-2-ylisoindole-1,3-dione (CID 144569853) is 5-butan-2-yl-2-pyridin-2-ylisoindole-1,3-dione.
What is the SMILES notation for 5-butan-2-yl-2-pyridin-2-ylisoindole-1,3-dione?
The canonical SMILES for 5-butan-2-yl-2-pyridin-2-ylisoindole-1,3-dione is CCC(C)c1ccc2c(c1)C(=O)N(c1ccccn1)C2=O.
What is the InChIKey of 5-butan-2-yl-2-pyridin-2-ylisoindole-1,3-dione?
The InChIKey is POZZXSCBRCTBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-3-11(2)12-7-8-13-14(10-12)17(21)19(16(13)20)15-6-4-5-9-18-15/h4-11H,3H2,1-2H3.
What are the key properties of 5-butan-2-yl-2-pyridin-2-ylisoindole-1,3-dione?
5-butan-2-yl-2-pyridin-2-ylisoindole-1,3-dione has a molecular weight of 280.33 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-2-pyridin-2-ylisoindole-1,3-dione is sourced from PubChem (CID 144569853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).