2-(5-bromononan-4-yl)isoindole-1,3-dione

C17H22BrNO2 — CID 86194316

IUPAC2-(5-bromononan-4-yl)isoindole-1,3-dione
SMILESCCCCC(Br)C(CCC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H22BrNO2/c1-3-5-11-14(18)15(8-4-2)19-16(20)12-9-6-7-10-13(12)17(19)21/h6-7,9-10,14-15H,3-5,8,11H2,1-2H3
InChIKeyOMDKWJOMRHQHNX-UHFFFAOYSA-N
MW352.27 g/mol
LogP4.41
Rot. Bonds7

About 2-(5-bromononan-4-yl)isoindole-1,3-dione

2-(5-bromononan-4-yl)isoindole-1,3-dione (PubChem CID 86194316) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is 2-(5-bromononan-4-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(5-bromononan-4-yl)isoindole-1,3-dione
PubChem CID86194316
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Name2-(5-bromononan-4-yl)isoindole-1,3-dione
SMILESCCCCC(Br)C(CCC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H22BrNO2/c1-3-5-11-14(18)15(8-4-2)19-16(20)12-9-6-7-10-13(12)17(19)21/h6-7,9-10,14-15H,3-5,8,11H2,1-2H3
InChIKeyOMDKWJOMRHQHNX-UHFFFAOYSA-N
XLogP4.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromononan-4-yl)isoindole-1,3-dione?
The IUPAC name of 2-(5-bromononan-4-yl)isoindole-1,3-dione (CID 86194316) is 2-(5-bromononan-4-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(5-bromononan-4-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(5-bromononan-4-yl)isoindole-1,3-dione is CCCCC(Br)C(CCC)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(5-bromononan-4-yl)isoindole-1,3-dione?
The InChIKey is OMDKWJOMRHQHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-3-5-11-14(18)15(8-4-2)19-16(20)12-9-6-7-10-13(12)17(19)21/h6-7,9-10,14-15H,3-5,8,11H2,1-2H3.
What are the key properties of 2-(5-bromononan-4-yl)isoindole-1,3-dione?
2-(5-bromononan-4-yl)isoindole-1,3-dione has a molecular weight of 352.27 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromononan-4-yl)isoindole-1,3-dione is sourced from PubChem (CID 86194316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).