3-[(2-bromo-5-methoxyphenyl)methyl]-3-methylcyclopentan-1-one

C14H17BrO2 — CID 116538441

IUPAC3-[(2-bromo-5-methoxyphenyl)methyl]-3-methylcyclopentan-1-one
SMILESCOc1ccc(Br)c(CC2(C)CCC(=O)C2)c1
InChIInChI=1S/C14H17BrO2/c1-14(6-5-11(16)9-14)8-10-7-12(17-2)3-4-13(10)15/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeySFGOORIHEMIXSM-UHFFFAOYSA-N
MW297.19 g/mol
LogP3.76
Rot. Bonds3

About 3-[(2-bromo-5-methoxyphenyl)methyl]-3-methylcyclopentan-1-one

3-[(2-bromo-5-methoxyphenyl)methyl]-3-methylcyclopentan-1-one (PubChem CID 116538441) has the molecular formula C14H17BrO2 and a molecular weight of 297.19 g/mol. Its IUPAC name is 3-[(2-bromo-5-methoxyphenyl)methyl]-3-methylcyclopentan-1-one.

Molecular Properties

Compound Name3-[(2-bromo-5-methoxyphenyl)methyl]-3-methylcyclopentan-1-one
PubChem CID116538441
Molecular FormulaC14H17BrO2
Molecular Weight297.19 g/mol
Exact Mass296.04
IUPAC Name3-[(2-bromo-5-methoxyphenyl)methyl]-3-methylcyclopentan-1-one
SMILESCOc1ccc(Br)c(CC2(C)CCC(=O)C2)c1
InChIInChI=1S/C14H17BrO2/c1-14(6-5-11(16)9-14)8-10-7-12(17-2)3-4-13(10)15/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeySFGOORIHEMIXSM-UHFFFAOYSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-bromo-2-[(3-bromo-1-methylcyclopentyl)methyl]-4-methoxybenzene
CID 116540736
[1-[(2-bromo-5-methoxyphenyl)methyl]-4,4-dimethylcyclohexyl]methanamine
CID 65389985
7-methoxy-3-[(5-methoxy-2-methylphenyl)methyl]-3-methyl-2,4-dihydro-1H-naphthalene
CID 142144693
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]cyclopropyl]methyl]propan-2-amine
CID 66026670
[4-[(2-bromo-5-methoxyphenyl)methyl]oxan-4-yl]methanamine
CID 65326731
4-[(2-bromo-5-methoxyphenyl)methyl-methylamino]cyclohexan-1-one
CID 79120425
2-(2-bromo-5-methoxyphenyl)-1-(1-hydroxycyclohexyl)ethanone
CID 103449739
(3R)-3-[2-(2-bromo-4-methoxyphenyl)ethyl]-4,4-dimethylcyclohexan-1-one
CID 146167128
4-[(2-bromo-5-methoxyphenyl)methyl]-1-ethylpiperidin-4-ol
CID 65327796
3-[(2-bromo-5-methoxyphenyl)methyl]-1-methylpyrrolidin-3-ol
CID 65327604
1-(1-aminocyclohexyl)-2-(2-bromo-5-methoxyphenyl)ethanone
CID 116550607
[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-yl]methanol
CID 66060298

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methyl]-3-methylcyclopentan-1-one?
The IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methyl]-3-methylcyclopentan-1-one (CID 116538441) is 3-[(2-bromo-5-methoxyphenyl)methyl]-3-methylcyclopentan-1-one.
What is the SMILES notation for 3-[(2-bromo-5-methoxyphenyl)methyl]-3-methylcyclopentan-1-one?
The canonical SMILES for 3-[(2-bromo-5-methoxyphenyl)methyl]-3-methylcyclopentan-1-one is COc1ccc(Br)c(CC2(C)CCC(=O)C2)c1.
What is the InChIKey of 3-[(2-bromo-5-methoxyphenyl)methyl]-3-methylcyclopentan-1-one?
The InChIKey is SFGOORIHEMIXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO2/c1-14(6-5-11(16)9-14)8-10-7-12(17-2)3-4-13(10)15/h3-4,7H,5-6,8-9H2,1-2H3.
What are the key properties of 3-[(2-bromo-5-methoxyphenyl)methyl]-3-methylcyclopentan-1-one?
3-[(2-bromo-5-methoxyphenyl)methyl]-3-methylcyclopentan-1-one has a molecular weight of 297.19 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-methoxyphenyl)methyl]-3-methylcyclopentan-1-one is sourced from PubChem (CID 116538441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).