3-[(4-bromophenyl)methyl]-2-hydroxycyclopent-2-en-1-one

C12H11BrO2 — CID 15294991

IUPAC3-[(4-bromophenyl)methyl]-2-hydroxycyclopent-2-en-1-one
SMILESO=C1CCC(Cc2ccc(Br)cc2)=C1O
InChIInChI=1S/C12H11BrO2/c13-10-4-1-8(2-5-10)7-9-3-6-11(14)12(9)15/h1-2,4-5,15H,3,6-7H2
InChIKeyXWMZLGGNLDRIOB-UHFFFAOYSA-N
MW267.12 g/mol
LogP3.17
Rot. Bonds2

About 3-[(4-bromophenyl)methyl]-2-hydroxycyclopent-2-en-1-one

3-[(4-bromophenyl)methyl]-2-hydroxycyclopent-2-en-1-one (PubChem CID 15294991) has the molecular formula C12H11BrO2 and a molecular weight of 267.12 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-2-hydroxycyclopent-2-en-1-one.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-2-hydroxycyclopent-2-en-1-one
PubChem CID15294991
Molecular FormulaC12H11BrO2
Molecular Weight267.12 g/mol
Exact Mass265.99
IUPAC Name3-[(4-bromophenyl)methyl]-2-hydroxycyclopent-2-en-1-one
SMILESO=C1CCC(Cc2ccc(Br)cc2)=C1O
InChIInChI=1S/C12H11BrO2/c13-10-4-1-8(2-5-10)7-9-3-6-11(14)12(9)15/h1-2,4-5,15H,3,6-7H2
InChIKeyXWMZLGGNLDRIOB-UHFFFAOYSA-N
XLogP3.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]-2-hydroxycyclopent-2-en-1-one?
The IUPAC name of 3-[(4-bromophenyl)methyl]-2-hydroxycyclopent-2-en-1-one (CID 15294991) is 3-[(4-bromophenyl)methyl]-2-hydroxycyclopent-2-en-1-one.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-2-hydroxycyclopent-2-en-1-one?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-2-hydroxycyclopent-2-en-1-one is O=C1CCC(Cc2ccc(Br)cc2)=C1O.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-2-hydroxycyclopent-2-en-1-one?
The InChIKey is XWMZLGGNLDRIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO2/c13-10-4-1-8(2-5-10)7-9-3-6-11(14)12(9)15/h1-2,4-5,15H,3,6-7H2.
What are the key properties of 3-[(4-bromophenyl)methyl]-2-hydroxycyclopent-2-en-1-one?
3-[(4-bromophenyl)methyl]-2-hydroxycyclopent-2-en-1-one has a molecular weight of 267.12 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-2-hydroxycyclopent-2-en-1-one is sourced from PubChem (CID 15294991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).