1-bromo-3-(3-hydroxycyclopentyl)butan-2-one

C9H15BrO2 — CID 139423744

IUPAC1-bromo-3-(3-hydroxycyclopentyl)butan-2-one
SMILESCC(C(=O)CBr)C1CCC(O)C1
InChIInChI=1S/C9H15BrO2/c1-6(9(12)5-10)7-2-3-8(11)4-7/h6-8,11H,2-5H2,1H3
InChIKeyPLIFHJRMSVHVSP-UHFFFAOYSA-N
MW235.12 g/mol
LogP1.75
Rot. Bonds3

About 1-bromo-3-(3-hydroxycyclopentyl)butan-2-one

1-bromo-3-(3-hydroxycyclopentyl)butan-2-one (PubChem CID 139423744) has the molecular formula C9H15BrO2 and a molecular weight of 235.12 g/mol. Its IUPAC name is 1-bromo-3-(3-hydroxycyclopentyl)butan-2-one.

Molecular Properties

Compound Name1-bromo-3-(3-hydroxycyclopentyl)butan-2-one
PubChem CID139423744
Molecular FormulaC9H15BrO2
Molecular Weight235.12 g/mol
Exact Mass234.03
IUPAC Name1-bromo-3-(3-hydroxycyclopentyl)butan-2-one
SMILESCC(C(=O)CBr)C1CCC(O)C1
InChIInChI=1S/C9H15BrO2/c1-6(9(12)5-10)7-2-3-8(11)4-7/h6-8,11H,2-5H2,1H3
InChIKeyPLIFHJRMSVHVSP-UHFFFAOYSA-N
XLogP1.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-3-(3-hydroxycyclopentyl)butan-2-one?
The IUPAC name of 1-bromo-3-(3-hydroxycyclopentyl)butan-2-one (CID 139423744) is 1-bromo-3-(3-hydroxycyclopentyl)butan-2-one.
What is the SMILES notation for 1-bromo-3-(3-hydroxycyclopentyl)butan-2-one?
The canonical SMILES for 1-bromo-3-(3-hydroxycyclopentyl)butan-2-one is CC(C(=O)CBr)C1CCC(O)C1.
What is the InChIKey of 1-bromo-3-(3-hydroxycyclopentyl)butan-2-one?
The InChIKey is PLIFHJRMSVHVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO2/c1-6(9(12)5-10)7-2-3-8(11)4-7/h6-8,11H,2-5H2,1H3.
What are the key properties of 1-bromo-3-(3-hydroxycyclopentyl)butan-2-one?
1-bromo-3-(3-hydroxycyclopentyl)butan-2-one has a molecular weight of 235.12 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3-hydroxycyclopentyl)butan-2-one is sourced from PubChem (CID 139423744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).