5-[(4-bromophenyl)methyl]-3-methoxy-2-methylcyclopent-2-en-1-one

C14H15BrO2 — CID 71142393

IUPAC5-[(4-bromophenyl)methyl]-3-methoxy-2-methylcyclopent-2-en-1-one
SMILESCOC1=C(C)C(=O)C(Cc2ccc(Br)cc2)C1
InChIInChI=1S/C14H15BrO2/c1-9-13(17-2)8-11(14(9)16)7-10-3-5-12(15)6-4-10/h3-6,11H,7-8H2,1-2H3
InChIKeyYKITZRVITLLFOO-UHFFFAOYSA-N
MW295.18 g/mol
LogP3.50
Rot. Bonds3

About 5-[(4-bromophenyl)methyl]-3-methoxy-2-methylcyclopent-2-en-1-one

5-[(4-bromophenyl)methyl]-3-methoxy-2-methylcyclopent-2-en-1-one (PubChem CID 71142393) has the molecular formula C14H15BrO2 and a molecular weight of 295.18 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methyl]-3-methoxy-2-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name5-[(4-bromophenyl)methyl]-3-methoxy-2-methylcyclopent-2-en-1-one
PubChem CID71142393
Molecular FormulaC14H15BrO2
Molecular Weight295.18 g/mol
Exact Mass294.03
IUPAC Name5-[(4-bromophenyl)methyl]-3-methoxy-2-methylcyclopent-2-en-1-one
SMILESCOC1=C(C)C(=O)C(Cc2ccc(Br)cc2)C1
InChIInChI=1S/C14H15BrO2/c1-9-13(17-2)8-11(14(9)16)7-10-3-5-12(15)6-4-10/h3-6,11H,7-8H2,1-2H3
InChIKeyYKITZRVITLLFOO-UHFFFAOYSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methyl]-3-methoxy-2-methylcyclopent-2-en-1-one?
The IUPAC name of 5-[(4-bromophenyl)methyl]-3-methoxy-2-methylcyclopent-2-en-1-one (CID 71142393) is 5-[(4-bromophenyl)methyl]-3-methoxy-2-methylcyclopent-2-en-1-one.
What is the SMILES notation for 5-[(4-bromophenyl)methyl]-3-methoxy-2-methylcyclopent-2-en-1-one?
The canonical SMILES for 5-[(4-bromophenyl)methyl]-3-methoxy-2-methylcyclopent-2-en-1-one is COC1=C(C)C(=O)C(Cc2ccc(Br)cc2)C1.
What is the InChIKey of 5-[(4-bromophenyl)methyl]-3-methoxy-2-methylcyclopent-2-en-1-one?
The InChIKey is YKITZRVITLLFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO2/c1-9-13(17-2)8-11(14(9)16)7-10-3-5-12(15)6-4-10/h3-6,11H,7-8H2,1-2H3.
What are the key properties of 5-[(4-bromophenyl)methyl]-3-methoxy-2-methylcyclopent-2-en-1-one?
5-[(4-bromophenyl)methyl]-3-methoxy-2-methylcyclopent-2-en-1-one has a molecular weight of 295.18 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)methyl]-3-methoxy-2-methylcyclopent-2-en-1-one is sourced from PubChem (CID 71142393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).