2-(4-bromo-2-methoxy-6-methylphenyl)-3-hydroxycyclopent-2-en-1-one

C13H13BrO3 — CID 156689867

IUPAC2-(4-bromo-2-methoxy-6-methylphenyl)-3-hydroxycyclopent-2-en-1-one
SMILESCOc1cc(Br)cc(C)c1C1=C(O)CCC1=O
InChIInChI=1S/C13H13BrO3/c1-7-5-8(14)6-11(17-2)12(7)13-9(15)3-4-10(13)16/h5-6,15H,3-4H2,1-2H3
InChIKeyWYTXSTLVXQXMFC-UHFFFAOYSA-N
MW297.15 g/mol
LogP3.40
Rot. Bonds2

About 2-(4-bromo-2-methoxy-6-methylphenyl)-3-hydroxycyclopent-2-en-1-one

2-(4-bromo-2-methoxy-6-methylphenyl)-3-hydroxycyclopent-2-en-1-one (PubChem CID 156689867) has the molecular formula C13H13BrO3 and a molecular weight of 297.15 g/mol. Its IUPAC name is 2-(4-bromo-2-methoxy-6-methylphenyl)-3-hydroxycyclopent-2-en-1-one.

Molecular Properties

Compound Name2-(4-bromo-2-methoxy-6-methylphenyl)-3-hydroxycyclopent-2-en-1-one
PubChem CID156689867
Molecular FormulaC13H13BrO3
Molecular Weight297.15 g/mol
Exact Mass296.00
IUPAC Name2-(4-bromo-2-methoxy-6-methylphenyl)-3-hydroxycyclopent-2-en-1-one
SMILESCOc1cc(Br)cc(C)c1C1=C(O)CCC1=O
InChIInChI=1S/C13H13BrO3/c1-7-5-8(14)6-11(17-2)12(7)13-9(15)3-4-10(13)16/h5-6,15H,3-4H2,1-2H3
InChIKeyWYTXSTLVXQXMFC-UHFFFAOYSA-N
XLogP3.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-dibromo-6-methylphenyl)-3-methoxycyclopent-2-en-1-one
CID 130362675
2-(4-bromo-2-chloro-6-methoxyphenyl)-3-methoxycyclohex-2-en-1-one
CID 90239222
ethane;3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
CID 144636077
4-methoxy-7-methyl-2,3-dihydroinden-1-one
CID 600490
methyl 5-bromo-3-methoxy-2-methylbenzoate
CID 70807623
5-bromo-2-fluoro-1-methoxy-3-methylbenzene
CID 74891119
1-(5-bromo-7-methoxy-2,3-dihydroindol-1-yl)ethanone
CID 82379295
4-(4-chloro-2-methoxy-6-methylphenyl)-1-cyclopropyl-3-hydroxy-2H-pyrrol-5-one
CID 71049089
6-bromo-8-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-one
CID 178067523
2,7-dibromo-4-methoxyfluoren-9-one
CID 175173621
methyl 4-methoxy-3-(2-methoxy-4,6-dimethylphenyl)-2-oxocyclopent-3-ene-1-carboxylate
CID 156689858
5-bromo-2-ethyl-7-methyl-2,3-dihydroinden-1-one
CID 68947911

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methoxy-6-methylphenyl)-3-hydroxycyclopent-2-en-1-one?
The IUPAC name of 2-(4-bromo-2-methoxy-6-methylphenyl)-3-hydroxycyclopent-2-en-1-one (CID 156689867) is 2-(4-bromo-2-methoxy-6-methylphenyl)-3-hydroxycyclopent-2-en-1-one.
What is the SMILES notation for 2-(4-bromo-2-methoxy-6-methylphenyl)-3-hydroxycyclopent-2-en-1-one?
The canonical SMILES for 2-(4-bromo-2-methoxy-6-methylphenyl)-3-hydroxycyclopent-2-en-1-one is COc1cc(Br)cc(C)c1C1=C(O)CCC1=O.
What is the InChIKey of 2-(4-bromo-2-methoxy-6-methylphenyl)-3-hydroxycyclopent-2-en-1-one?
The InChIKey is WYTXSTLVXQXMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO3/c1-7-5-8(14)6-11(17-2)12(7)13-9(15)3-4-10(13)16/h5-6,15H,3-4H2,1-2H3.
What are the key properties of 2-(4-bromo-2-methoxy-6-methylphenyl)-3-hydroxycyclopent-2-en-1-one?
2-(4-bromo-2-methoxy-6-methylphenyl)-3-hydroxycyclopent-2-en-1-one has a molecular weight of 297.15 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methoxy-6-methylphenyl)-3-hydroxycyclopent-2-en-1-one is sourced from PubChem (CID 156689867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).