5-bromo-2-(4-oxocyclohexyl)isoindole-1,3-dione

C14H12BrNO3 — CID 79670650

IUPAC5-bromo-2-(4-oxocyclohexyl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(Br)cc3C2=O)CC1
InChIInChI=1S/C14H12BrNO3/c15-8-1-6-11-12(7-8)14(19)16(13(11)18)9-2-4-10(17)5-3-9/h1,6-7,9H,2-5H2
InChIKeyPLMKUSWEPDKDJP-UHFFFAOYSA-N
MW322.16 g/mol
LogP2.56
Rot. Bonds1

About 5-bromo-2-(4-oxocyclohexyl)isoindole-1,3-dione

5-bromo-2-(4-oxocyclohexyl)isoindole-1,3-dione (PubChem CID 79670650) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is 5-bromo-2-(4-oxocyclohexyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-(4-oxocyclohexyl)isoindole-1,3-dione
PubChem CID79670650
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Name5-bromo-2-(4-oxocyclohexyl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(Br)cc3C2=O)CC1
InChIInChI=1S/C14H12BrNO3/c15-8-1-6-11-12(7-8)14(19)16(13(11)18)9-2-4-10(17)5-3-9/h1,6-7,9H,2-5H2
InChIKeyPLMKUSWEPDKDJP-UHFFFAOYSA-N
XLogP2.56
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-oxocyclohexyl)isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-(4-oxocyclohexyl)isoindole-1,3-dione (CID 79670650) is 5-bromo-2-(4-oxocyclohexyl)isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-(4-oxocyclohexyl)isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-(4-oxocyclohexyl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(Br)cc3C2=O)CC1.
What is the InChIKey of 5-bromo-2-(4-oxocyclohexyl)isoindole-1,3-dione?
The InChIKey is PLMKUSWEPDKDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3/c15-8-1-6-11-12(7-8)14(19)16(13(11)18)9-2-4-10(17)5-3-9/h1,6-7,9H,2-5H2.
What are the key properties of 5-bromo-2-(4-oxocyclohexyl)isoindole-1,3-dione?
5-bromo-2-(4-oxocyclohexyl)isoindole-1,3-dione has a molecular weight of 322.16 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-oxocyclohexyl)isoindole-1,3-dione is sourced from PubChem (CID 79670650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).