5-bromo-2-hexylisoindole-1,3-dione

C14H16BrNO2 — CID 2274432

IUPAC5-bromo-2-hexylisoindole-1,3-dione
SMILESCCCCCCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C14H16BrNO2/c1-2-3-4-5-8-16-13(17)11-7-6-10(15)9-12(11)14(16)18/h6-7,9H,2-5,8H2,1H3
InChIKeyATPNNTQMUDOFML-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.63
Rot. Bonds5

About 5-bromo-2-hexylisoindole-1,3-dione

5-bromo-2-hexylisoindole-1,3-dione (PubChem CID 2274432) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is 5-bromo-2-hexylisoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-hexylisoindole-1,3-dione
PubChem CID2274432
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name5-bromo-2-hexylisoindole-1,3-dione
SMILESCCCCCCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C14H16BrNO2/c1-2-3-4-5-8-16-13(17)11-7-6-10(15)9-12(11)14(16)18/h6-7,9H,2-5,8H2,1H3
InChIKeyATPNNTQMUDOFML-UHFFFAOYSA-N
XLogP3.63
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.63
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-hexylisoindole-1,3-dione?
The IUPAC name of 5-bromo-2-hexylisoindole-1,3-dione (CID 2274432) is 5-bromo-2-hexylisoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-hexylisoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-hexylisoindole-1,3-dione is CCCCCCN1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 5-bromo-2-hexylisoindole-1,3-dione?
The InChIKey is ATPNNTQMUDOFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-2-3-4-5-8-16-13(17)11-7-6-10(15)9-12(11)14(16)18/h6-7,9H,2-5,8H2,1H3.
What are the key properties of 5-bromo-2-hexylisoindole-1,3-dione?
5-bromo-2-hexylisoindole-1,3-dione has a molecular weight of 310.19 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-hexylisoindole-1,3-dione is sourced from PubChem (CID 2274432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).