5-bromo-5'-ethoxyspiro[1,3-dihydroindene-2,2'-cyclohexane]-1'-one

C16H19BrO2 — CID 67984264

IUPAC5-bromo-5'-ethoxyspiro[1,3-dihydroindene-2,2'-cyclohexane]-1'-one
SMILESCCOC1CCC2(Cc3ccc(Br)cc3C2)C(=O)C1
InChIInChI=1S/C16H19BrO2/c1-2-19-14-5-6-16(15(18)8-14)9-11-3-4-13(17)7-12(11)10-16/h3-4,7,14H,2,5-6,8-10H2,1H3
InChIKeyNVFNAEJXKQXPQB-UHFFFAOYSA-N
MW323.23 g/mol
LogP3.69
Rot. Bonds2

About 5-bromo-5'-ethoxyspiro[1,3-dihydroindene-2,2'-cyclohexane]-1'-one

5-bromo-5'-ethoxyspiro[1,3-dihydroindene-2,2'-cyclohexane]-1'-one (PubChem CID 67984264) has the molecular formula C16H19BrO2 and a molecular weight of 323.23 g/mol. Its IUPAC name is 5-bromo-5'-ethoxyspiro[1,3-dihydroindene-2,2'-cyclohexane]-1'-one.

Molecular Properties

Compound Name5-bromo-5'-ethoxyspiro[1,3-dihydroindene-2,2'-cyclohexane]-1'-one
PubChem CID67984264
Molecular FormulaC16H19BrO2
Molecular Weight323.23 g/mol
Exact Mass322.06
IUPAC Name5-bromo-5'-ethoxyspiro[1,3-dihydroindene-2,2'-cyclohexane]-1'-one
SMILESCCOC1CCC2(Cc3ccc(Br)cc3C2)C(=O)C1
InChIInChI=1S/C16H19BrO2/c1-2-19-14-5-6-16(15(18)8-14)9-11-3-4-13(17)7-12(11)10-16/h3-4,7,14H,2,5-6,8-10H2,1H3
InChIKeyNVFNAEJXKQXPQB-UHFFFAOYSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-5'-ethoxyspiro[1,3-dihydroindene-2,2'-cyclohexane]-1'-one?
The IUPAC name of 5-bromo-5'-ethoxyspiro[1,3-dihydroindene-2,2'-cyclohexane]-1'-one (CID 67984264) is 5-bromo-5'-ethoxyspiro[1,3-dihydroindene-2,2'-cyclohexane]-1'-one.
What is the SMILES notation for 5-bromo-5'-ethoxyspiro[1,3-dihydroindene-2,2'-cyclohexane]-1'-one?
The canonical SMILES for 5-bromo-5'-ethoxyspiro[1,3-dihydroindene-2,2'-cyclohexane]-1'-one is CCOC1CCC2(Cc3ccc(Br)cc3C2)C(=O)C1.
What is the InChIKey of 5-bromo-5'-ethoxyspiro[1,3-dihydroindene-2,2'-cyclohexane]-1'-one?
The InChIKey is NVFNAEJXKQXPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO2/c1-2-19-14-5-6-16(15(18)8-14)9-11-3-4-13(17)7-12(11)10-16/h3-4,7,14H,2,5-6,8-10H2,1H3.
What are the key properties of 5-bromo-5'-ethoxyspiro[1,3-dihydroindene-2,2'-cyclohexane]-1'-one?
5-bromo-5'-ethoxyspiro[1,3-dihydroindene-2,2'-cyclohexane]-1'-one has a molecular weight of 323.23 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-5'-ethoxyspiro[1,3-dihydroindene-2,2'-cyclohexane]-1'-one is sourced from PubChem (CID 67984264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).