6-bromo-4'-methoxy-5-methylspiro[3H-indene-2,1'-cyclohexane]-1-one

C16H19BrO2 — CID 86706691

IUPAC6-bromo-4'-methoxy-5-methylspiro[3H-indene-2,1'-cyclohexane]-1-one
SMILESCOC1CCC2(CC1)Cc1cc(C)c(Br)cc1C2=O
InChIInChI=1S/C16H19BrO2/c1-10-7-11-9-16(5-3-12(19-2)4-6-16)15(18)13(11)8-14(10)17/h7-8,12H,3-6,9H2,1-2H3
InChIKeyYSQOLHDANODTHH-UHFFFAOYSA-N
MW323.23 g/mol
LogP4.07
Rot. Bonds1

About 6-bromo-4'-methoxy-5-methylspiro[3H-indene-2,1'-cyclohexane]-1-one

6-bromo-4'-methoxy-5-methylspiro[3H-indene-2,1'-cyclohexane]-1-one (PubChem CID 86706691) has the molecular formula C16H19BrO2 and a molecular weight of 323.23 g/mol. Its IUPAC name is 6-bromo-4'-methoxy-5-methylspiro[3H-indene-2,1'-cyclohexane]-1-one.

Molecular Properties

Compound Name6-bromo-4'-methoxy-5-methylspiro[3H-indene-2,1'-cyclohexane]-1-one
PubChem CID86706691
Molecular FormulaC16H19BrO2
Molecular Weight323.23 g/mol
Exact Mass322.06
IUPAC Name6-bromo-4'-methoxy-5-methylspiro[3H-indene-2,1'-cyclohexane]-1-one
SMILESCOC1CCC2(CC1)Cc1cc(C)c(Br)cc1C2=O
InChIInChI=1S/C16H19BrO2/c1-10-7-11-9-16(5-3-12(19-2)4-6-16)15(18)13(11)8-14(10)17/h7-8,12H,3-6,9H2,1-2H3
InChIKeyYSQOLHDANODTHH-UHFFFAOYSA-N
XLogP4.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4'-methoxy-5-methylspiro[3H-indene-2,1'-cyclohexane]-1-one?
The IUPAC name of 6-bromo-4'-methoxy-5-methylspiro[3H-indene-2,1'-cyclohexane]-1-one (CID 86706691) is 6-bromo-4'-methoxy-5-methylspiro[3H-indene-2,1'-cyclohexane]-1-one.
What is the SMILES notation for 6-bromo-4'-methoxy-5-methylspiro[3H-indene-2,1'-cyclohexane]-1-one?
The canonical SMILES for 6-bromo-4'-methoxy-5-methylspiro[3H-indene-2,1'-cyclohexane]-1-one is COC1CCC2(CC1)Cc1cc(C)c(Br)cc1C2=O.
What is the InChIKey of 6-bromo-4'-methoxy-5-methylspiro[3H-indene-2,1'-cyclohexane]-1-one?
The InChIKey is YSQOLHDANODTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO2/c1-10-7-11-9-16(5-3-12(19-2)4-6-16)15(18)13(11)8-14(10)17/h7-8,12H,3-6,9H2,1-2H3.
What are the key properties of 6-bromo-4'-methoxy-5-methylspiro[3H-indene-2,1'-cyclohexane]-1-one?
6-bromo-4'-methoxy-5-methylspiro[3H-indene-2,1'-cyclohexane]-1-one has a molecular weight of 323.23 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4'-methoxy-5-methylspiro[3H-indene-2,1'-cyclohexane]-1-one is sourced from PubChem (CID 86706691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).