2-(5-bromo-2-methylphenyl)cyclopentan-1-one

C12H13BrO — CID 130040732

IUPAC2-(5-bromo-2-methylphenyl)cyclopentan-1-one
SMILESCc1ccc(Br)cc1C1CCCC1=O
InChIInChI=1S/C12H13BrO/c1-8-5-6-9(13)7-11(8)10-3-2-4-12(10)14/h5-7,10H,2-4H2,1H3
InChIKeyXXAUFAWEJAMUBT-UHFFFAOYSA-N
MW253.14 g/mol
LogP3.59
Rot. Bonds1

About 2-(5-bromo-2-methylphenyl)cyclopentan-1-one

2-(5-bromo-2-methylphenyl)cyclopentan-1-one (PubChem CID 130040732) has the molecular formula C12H13BrO and a molecular weight of 253.14 g/mol. Its IUPAC name is 2-(5-bromo-2-methylphenyl)cyclopentan-1-one.

Molecular Properties

Compound Name2-(5-bromo-2-methylphenyl)cyclopentan-1-one
PubChem CID130040732
Molecular FormulaC12H13BrO
Molecular Weight253.14 g/mol
Exact Mass252.01
IUPAC Name2-(5-bromo-2-methylphenyl)cyclopentan-1-one
SMILESCc1ccc(Br)cc1C1CCCC1=O
InChIInChI=1S/C12H13BrO/c1-8-5-6-9(13)7-11(8)10-3-2-4-12(10)14/h5-7,10H,2-4H2,1H3
InChIKeyXXAUFAWEJAMUBT-UHFFFAOYSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methylphenyl)cyclopentan-1-one?
The IUPAC name of 2-(5-bromo-2-methylphenyl)cyclopentan-1-one (CID 130040732) is 2-(5-bromo-2-methylphenyl)cyclopentan-1-one.
What is the SMILES notation for 2-(5-bromo-2-methylphenyl)cyclopentan-1-one?
The canonical SMILES for 2-(5-bromo-2-methylphenyl)cyclopentan-1-one is Cc1ccc(Br)cc1C1CCCC1=O.
What is the InChIKey of 2-(5-bromo-2-methylphenyl)cyclopentan-1-one?
The InChIKey is XXAUFAWEJAMUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO/c1-8-5-6-9(13)7-11(8)10-3-2-4-12(10)14/h5-7,10H,2-4H2,1H3.
What are the key properties of 2-(5-bromo-2-methylphenyl)cyclopentan-1-one?
2-(5-bromo-2-methylphenyl)cyclopentan-1-one has a molecular weight of 253.14 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methylphenyl)cyclopentan-1-one is sourced from PubChem (CID 130040732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).