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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Related Compounds

2-Bromo-3-methyl-9H-fluoren-9-one
CID 595891
7-Bromo-9,9-diethylfluorene-2-carboxaldehyde
CID 15476349
7-bromo-4-fluoro-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one
CID 58197703
6'-Bromo-5'-fluoro-4-methoxyspiro[cyclohexane-1,2'-inden]-1'(3'H)-one
CID 58197930
6'-Bromo-4-(difluoromethoxy)spiro[cyclohexane-1,2'-indane]-1'-one
CID 58197980
benzyl 6'-bromo-4-(difluoromethoxy)spiro[cyclohexane-1,2'-inden]-1'(3'H)-one
CID 67043563
(3'S,5'R)-6-bromo-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-one
CID 73331769
6'-bromo-5'-fluoro-4-hydroxyspiro[cyclohexane-1,2'-inden]-1'(3'H)-one
CID 86706694
(3'R,5'S)-6-bromo-4'-(1-fluoroethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-one
CID 89981918
6-ethyl-5-fluoro-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one
CID 91049511
6-bromo-4'-(difluoromethoxy)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-one
CID 123975423
7-bromo-5-tert-butyl-3-ethyl-8-methyl-2H-acenaphthylen-1-one
CID 135029110

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).