cyclohexyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate

C16H16BrNO4 — CID 1216656

IUPACcyclohexyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2ccc(Br)cc2C1=O)OC1CCCCC1
InChIInChI=1S/C16H16BrNO4/c17-10-6-7-12-13(8-10)16(21)18(15(12)20)9-14(19)22-11-4-2-1-3-5-11/h6-8,11H,1-5,9H2
InChIKeyLSVARLHTGAOUTG-UHFFFAOYSA-N
MW366.21 g/mol
LogP2.92
Rot. Bonds3

About cyclohexyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate

cyclohexyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 1216656) has the molecular formula C16H16BrNO4 and a molecular weight of 366.21 g/mol. Its IUPAC name is cyclohexyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Namecyclohexyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
PubChem CID1216656
Molecular FormulaC16H16BrNO4
Molecular Weight366.21 g/mol
Exact Mass365.03
IUPAC Namecyclohexyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2ccc(Br)cc2C1=O)OC1CCCCC1
InChIInChI=1S/C16H16BrNO4/c17-10-6-7-12-13(8-10)16(21)18(15(12)20)9-14(19)22-11-4-2-1-3-5-11/h6-8,11H,1-5,9H2
InChIKeyLSVARLHTGAOUTG-UHFFFAOYSA-N
XLogP2.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of cyclohexyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate (CID 1216656) is cyclohexyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for cyclohexyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for cyclohexyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate is O=C(CN1C(=O)c2ccc(Br)cc2C1=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is LSVARLHTGAOUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4/c17-10-6-7-12-13(8-10)16(21)18(15(12)20)9-14(19)22-11-4-2-1-3-5-11/h6-8,11H,1-5,9H2.
What are the key properties of cyclohexyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate?
cyclohexyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 366.21 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 1216656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).