1-bromo-4-cyclopentylbutan-2-one

C9H15BrO — CID 46741337

IUPAC1-bromo-4-cyclopentylbutan-2-one
SMILESO=C(CBr)CCC1CCCC1
InChIInChI=1S/C9H15BrO/c10-7-9(11)6-5-8-3-1-2-4-8/h8H,1-7H2
InChIKeyVLWWDRCISXMLLG-UHFFFAOYSA-N
MW219.12 g/mol
LogP2.92
Rot. Bonds4

About 1-bromo-4-cyclopentylbutan-2-one

1-bromo-4-cyclopentylbutan-2-one (PubChem CID 46741337) has the molecular formula C9H15BrO and a molecular weight of 219.12 g/mol. Its IUPAC name is 1-bromo-4-cyclopentylbutan-2-one.

Molecular Properties

Compound Name1-bromo-4-cyclopentylbutan-2-one
PubChem CID46741337
Molecular FormulaC9H15BrO
Molecular Weight219.12 g/mol
Exact Mass218.03
IUPAC Name1-bromo-4-cyclopentylbutan-2-one
SMILESO=C(CBr)CCC1CCCC1
InChIInChI=1S/C9H15BrO/c10-7-9(11)6-5-8-3-1-2-4-8/h8H,1-7H2
InChIKeyVLWWDRCISXMLLG-UHFFFAOYSA-N
XLogP2.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.12
LogP ≤ 52.92
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 1-bromo-4-cyclopentylbutan-2-one?
The IUPAC name of 1-bromo-4-cyclopentylbutan-2-one (CID 46741337) is 1-bromo-4-cyclopentylbutan-2-one.
What is the SMILES notation for 1-bromo-4-cyclopentylbutan-2-one?
The canonical SMILES for 1-bromo-4-cyclopentylbutan-2-one is O=C(CBr)CCC1CCCC1.
What is the InChIKey of 1-bromo-4-cyclopentylbutan-2-one?
The InChIKey is VLWWDRCISXMLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO/c10-7-9(11)6-5-8-3-1-2-4-8/h8H,1-7H2.
What are the key properties of 1-bromo-4-cyclopentylbutan-2-one?
1-bromo-4-cyclopentylbutan-2-one has a molecular weight of 219.12 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-cyclopentylbutan-2-one is sourced from PubChem (CID 46741337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).