4-hexylisoindole-1,3-dione

C14H17NO2 — CID 21281291

IUPAC4-hexylisoindole-1,3-dione
SMILESCCCCCCc1cccc2c1C(=O)NC2=O
InChIInChI=1S/C14H17NO2/c1-2-3-4-5-7-10-8-6-9-11-12(10)14(17)15-13(11)16/h6,8-9H,2-5,7H2,1H3,(H,15,16,17)
InChIKeyNHNFPXZIQXUTOH-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.69
Rot. Bonds5

About 4-hexylisoindole-1,3-dione

4-hexylisoindole-1,3-dione (PubChem CID 21281291) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 4-hexylisoindole-1,3-dione.

Molecular Properties

Compound Name4-hexylisoindole-1,3-dione
PubChem CID21281291
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name4-hexylisoindole-1,3-dione
SMILESCCCCCCc1cccc2c1C(=O)NC2=O
InChIInChI=1S/C14H17NO2/c1-2-3-4-5-7-10-8-6-9-11-12(10)14(17)15-13(11)16/h6,8-9H,2-5,7H2,1H3,(H,15,16,17)
InChIKeyNHNFPXZIQXUTOH-UHFFFAOYSA-N
XLogP2.69
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hexylisoindole-1,3-dione?
The IUPAC name of 4-hexylisoindole-1,3-dione (CID 21281291) is 4-hexylisoindole-1,3-dione.
What is the SMILES notation for 4-hexylisoindole-1,3-dione?
The canonical SMILES for 4-hexylisoindole-1,3-dione is CCCCCCc1cccc2c1C(=O)NC2=O.
What is the InChIKey of 4-hexylisoindole-1,3-dione?
The InChIKey is NHNFPXZIQXUTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-2-3-4-5-7-10-8-6-9-11-12(10)14(17)15-13(11)16/h6,8-9H,2-5,7H2,1H3,(H,15,16,17).
What are the key properties of 4-hexylisoindole-1,3-dione?
4-hexylisoindole-1,3-dione has a molecular weight of 231.29 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexylisoindole-1,3-dione is sourced from PubChem (CID 21281291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).