7-bromo-2-octan-3-yl-3H-isoindol-1-one

C16H22BrNO — CID 69463319

IUPAC7-bromo-2-octan-3-yl-3H-isoindol-1-one
SMILESCCCCCC(CC)N1Cc2cccc(Br)c2C1=O
InChIInChI=1S/C16H22BrNO/c1-3-5-6-9-13(4-2)18-11-12-8-7-10-14(17)15(12)16(18)19/h7-8,10,13H,3-6,9,11H2,1-2H3
InChIKeyOWBIMAMKRGEXSW-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.76
Rot. Bonds6

About 7-bromo-2-octan-3-yl-3H-isoindol-1-one

7-bromo-2-octan-3-yl-3H-isoindol-1-one (PubChem CID 69463319) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is 7-bromo-2-octan-3-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name7-bromo-2-octan-3-yl-3H-isoindol-1-one
PubChem CID69463319
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name7-bromo-2-octan-3-yl-3H-isoindol-1-one
SMILESCCCCCC(CC)N1Cc2cccc(Br)c2C1=O
InChIInChI=1S/C16H22BrNO/c1-3-5-6-9-13(4-2)18-11-12-8-7-10-14(17)15(12)16(18)19/h7-8,10,13H,3-6,9,11H2,1-2H3
InChIKeyOWBIMAMKRGEXSW-UHFFFAOYSA-N
XLogP4.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-bromo-2-octan-3-yl-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-octan-3-yl-3H-isoindol-1-one?
The IUPAC name of 7-bromo-2-octan-3-yl-3H-isoindol-1-one (CID 69463319) is 7-bromo-2-octan-3-yl-3H-isoindol-1-one.
What is the SMILES notation for 7-bromo-2-octan-3-yl-3H-isoindol-1-one?
The canonical SMILES for 7-bromo-2-octan-3-yl-3H-isoindol-1-one is CCCCCC(CC)N1Cc2cccc(Br)c2C1=O.
What is the InChIKey of 7-bromo-2-octan-3-yl-3H-isoindol-1-one?
The InChIKey is OWBIMAMKRGEXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-3-5-6-9-13(4-2)18-11-12-8-7-10-14(17)15(12)16(18)19/h7-8,10,13H,3-6,9,11H2,1-2H3.
What are the key properties of 7-bromo-2-octan-3-yl-3H-isoindol-1-one?
7-bromo-2-octan-3-yl-3H-isoindol-1-one has a molecular weight of 324.26 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-octan-3-yl-3H-isoindol-1-one is sourced from PubChem (CID 69463319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).