5-bromo-2-cyclohexylindene-1,3-dione;5-bromoindene-1,3-dione

C24H20Br2O4 — CID 158711317

IUPAC5-bromo-2-cyclohexylindene-1,3-dione;5-bromoindene-1,3-dione
SMILESO=C1CC(=O)c2cc(Br)ccc21.O=C1c2ccc(Br)cc2C(=O)C1C1CCCCC1
InChIInChI=1S/C15H15BrO2.C9H5BrO2/c16-10-6-7-11-12(8-10)15(18)13(14(11)17)9-4-2-1-3-5-9;10-5-1-2-6-7(3-5)9(12)4-8(6)11/h6-9,13H,1-5H2;1-3H,4H2
InChIKeyIITHWWJJYAQJGU-UHFFFAOYSA-N
MW532.23 g/mol
LogP6.24
Rot. Bonds1

About 5-bromo-2-cyclohexylindene-1,3-dione;5-bromoindene-1,3-dione

5-bromo-2-cyclohexylindene-1,3-dione;5-bromoindene-1,3-dione (PubChem CID 158711317) has the molecular formula C24H20Br2O4 and a molecular weight of 532.23 g/mol. Its IUPAC name is 5-bromo-2-cyclohexylindene-1,3-dione;5-bromoindene-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-cyclohexylindene-1,3-dione;5-bromoindene-1,3-dione
PubChem CID158711317
Molecular FormulaC24H20Br2O4
Molecular Weight532.23 g/mol
Exact Mass529.97
IUPAC Name5-bromo-2-cyclohexylindene-1,3-dione;5-bromoindene-1,3-dione
SMILESO=C1CC(=O)c2cc(Br)ccc21.O=C1c2ccc(Br)cc2C(=O)C1C1CCCCC1
InChIInChI=1S/C15H15BrO2.C9H5BrO2/c16-10-6-7-11-12(8-10)15(18)13(14(11)17)9-4-2-1-3-5-9;10-5-1-2-6-7(3-5)9(12)4-8(6)11/h6-9,13H,1-5H2;1-3H,4H2
InChIKeyIITHWWJJYAQJGU-UHFFFAOYSA-N
XLogP6.24
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.23
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-cyclohexylindene-1,3-dione;5-bromoindene-1,3-dione?
The IUPAC name of 5-bromo-2-cyclohexylindene-1,3-dione;5-bromoindene-1,3-dione (CID 158711317) is 5-bromo-2-cyclohexylindene-1,3-dione;5-bromoindene-1,3-dione.
What is the SMILES notation for 5-bromo-2-cyclohexylindene-1,3-dione;5-bromoindene-1,3-dione?
The canonical SMILES for 5-bromo-2-cyclohexylindene-1,3-dione;5-bromoindene-1,3-dione is O=C1CC(=O)c2cc(Br)ccc21.O=C1c2ccc(Br)cc2C(=O)C1C1CCCCC1.
What is the InChIKey of 5-bromo-2-cyclohexylindene-1,3-dione;5-bromoindene-1,3-dione?
The InChIKey is IITHWWJJYAQJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO2.C9H5BrO2/c16-10-6-7-11-12(8-10)15(18)13(14(11)17)9-4-2-1-3-5-9;10-5-1-2-6-7(3-5)9(12)4-8(6)11/h6-9,13H,1-5H2;1-3H,4H2.
What are the key properties of 5-bromo-2-cyclohexylindene-1,3-dione;5-bromoindene-1,3-dione?
5-bromo-2-cyclohexylindene-1,3-dione;5-bromoindene-1,3-dione has a molecular weight of 532.23 g/mol, XLogP of 6.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-cyclohexylindene-1,3-dione;5-bromoindene-1,3-dione is sourced from PubChem (CID 158711317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).