(4S)-4-[(4-bromophenyl)methyl]-3-hydroxy-2-methylcyclopent-2-en-1-one

C13H13BrO2 — CID 124527195

IUPAC(4S)-4-[(4-bromophenyl)methyl]-3-hydroxy-2-methylcyclopent-2-en-1-one
SMILESCC1=C(O)[C@@H](Cc2ccc(Br)cc2)CC1=O
InChIInChI=1S/C13H13BrO2/c1-8-12(15)7-10(13(8)16)6-9-2-4-11(14)5-3-9/h2-5,10,16H,6-7H2,1H3/t10-/m0/s1
InChIKeyQXICGXLCKHAQCX-JTQLQIEISA-N
MW281.15 g/mol
LogP3.41
Rot. Bonds2

About (4S)-4-[(4-bromophenyl)methyl]-3-hydroxy-2-methylcyclopent-2-en-1-one

(4S)-4-[(4-bromophenyl)methyl]-3-hydroxy-2-methylcyclopent-2-en-1-one (PubChem CID 124527195) has the molecular formula C13H13BrO2 and a molecular weight of 281.15 g/mol. Its IUPAC name is (4S)-4-[(4-bromophenyl)methyl]-3-hydroxy-2-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-[(4-bromophenyl)methyl]-3-hydroxy-2-methylcyclopent-2-en-1-one
PubChem CID124527195
Molecular FormulaC13H13BrO2
Molecular Weight281.15 g/mol
Exact Mass280.01
IUPAC Name(4S)-4-[(4-bromophenyl)methyl]-3-hydroxy-2-methylcyclopent-2-en-1-one
SMILESCC1=C(O)[C@@H](Cc2ccc(Br)cc2)CC1=O
InChIInChI=1S/C13H13BrO2/c1-8-12(15)7-10(13(8)16)6-9-2-4-11(14)5-3-9/h2-5,10,16H,6-7H2,1H3/t10-/m0/s1
InChIKeyQXICGXLCKHAQCX-JTQLQIEISA-N
XLogP3.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(4-bromophenyl)methyl]-3-hydroxy-2-methylcyclopent-2-en-1-one?
The IUPAC name of (4S)-4-[(4-bromophenyl)methyl]-3-hydroxy-2-methylcyclopent-2-en-1-one (CID 124527195) is (4S)-4-[(4-bromophenyl)methyl]-3-hydroxy-2-methylcyclopent-2-en-1-one.
What is the SMILES notation for (4S)-4-[(4-bromophenyl)methyl]-3-hydroxy-2-methylcyclopent-2-en-1-one?
The canonical SMILES for (4S)-4-[(4-bromophenyl)methyl]-3-hydroxy-2-methylcyclopent-2-en-1-one is CC1=C(O)[C@@H](Cc2ccc(Br)cc2)CC1=O.
What is the InChIKey of (4S)-4-[(4-bromophenyl)methyl]-3-hydroxy-2-methylcyclopent-2-en-1-one?
The InChIKey is QXICGXLCKHAQCX-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13BrO2/c1-8-12(15)7-10(13(8)16)6-9-2-4-11(14)5-3-9/h2-5,10,16H,6-7H2,1H3/t10-/m0/s1.
What are the key properties of (4S)-4-[(4-bromophenyl)methyl]-3-hydroxy-2-methylcyclopent-2-en-1-one?
(4S)-4-[(4-bromophenyl)methyl]-3-hydroxy-2-methylcyclopent-2-en-1-one has a molecular weight of 281.15 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(4-bromophenyl)methyl]-3-hydroxy-2-methylcyclopent-2-en-1-one is sourced from PubChem (CID 124527195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).