2-bromo-4-(2-methylbutan-2-yl)cyclopentan-1-one

C10H17BrO — CID 59449516

IUPAC2-bromo-4-(2-methylbutan-2-yl)cyclopentan-1-one
SMILESCCC(C)(C)C1CC(=O)C(Br)C1
InChIInChI=1S/C10H17BrO/c1-4-10(2,3)7-5-8(11)9(12)6-7/h7-8H,4-6H2,1-3H3
InChIKeyLGDAXKYYHUMGQB-UHFFFAOYSA-N
MW233.15 g/mol
LogP3.17
Rot. Bonds2

About 2-bromo-4-(2-methylbutan-2-yl)cyclopentan-1-one

2-bromo-4-(2-methylbutan-2-yl)cyclopentan-1-one (PubChem CID 59449516) has the molecular formula C10H17BrO and a molecular weight of 233.15 g/mol. Its IUPAC name is 2-bromo-4-(2-methylbutan-2-yl)cyclopentan-1-one.

Molecular Properties

Compound Name2-bromo-4-(2-methylbutan-2-yl)cyclopentan-1-one
PubChem CID59449516
Molecular FormulaC10H17BrO
Molecular Weight233.15 g/mol
Exact Mass232.05
IUPAC Name2-bromo-4-(2-methylbutan-2-yl)cyclopentan-1-one
SMILESCCC(C)(C)C1CC(=O)C(Br)C1
InChIInChI=1S/C10H17BrO/c1-4-10(2,3)7-5-8(11)9(12)6-7/h7-8H,4-6H2,1-3H3
InChIKeyLGDAXKYYHUMGQB-UHFFFAOYSA-N
XLogP3.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.15
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-methylbutan-2-yl)cyclopentan-1-one?
The IUPAC name of 2-bromo-4-(2-methylbutan-2-yl)cyclopentan-1-one (CID 59449516) is 2-bromo-4-(2-methylbutan-2-yl)cyclopentan-1-one.
What is the SMILES notation for 2-bromo-4-(2-methylbutan-2-yl)cyclopentan-1-one?
The canonical SMILES for 2-bromo-4-(2-methylbutan-2-yl)cyclopentan-1-one is CCC(C)(C)C1CC(=O)C(Br)C1.
What is the InChIKey of 2-bromo-4-(2-methylbutan-2-yl)cyclopentan-1-one?
The InChIKey is LGDAXKYYHUMGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrO/c1-4-10(2,3)7-5-8(11)9(12)6-7/h7-8H,4-6H2,1-3H3.
What are the key properties of 2-bromo-4-(2-methylbutan-2-yl)cyclopentan-1-one?
2-bromo-4-(2-methylbutan-2-yl)cyclopentan-1-one has a molecular weight of 233.15 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2-methylbutan-2-yl)cyclopentan-1-one is sourced from PubChem (CID 59449516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).