(3-oxocyclopentyl) 2-bromoacetate

C7H9BrO3 — CID 155620177

IUPAC(3-oxocyclopentyl) 2-bromoacetate
SMILESO=C1CCC(OC(=O)CBr)C1
InChIInChI=1S/C7H9BrO3/c8-4-7(10)11-6-2-1-5(9)3-6/h6H,1-4H2
InChIKeyVFWBQIIIJIXWIO-UHFFFAOYSA-N
MW221.05 g/mol
LogP1.05
Rot. Bonds2

About (3-oxocyclopentyl) 2-bromoacetate

(3-oxocyclopentyl) 2-bromoacetate (PubChem CID 155620177) has the molecular formula C7H9BrO3 and a molecular weight of 221.05 g/mol. Its IUPAC name is (3-oxocyclopentyl) 2-bromoacetate.

Molecular Properties

Compound Name(3-oxocyclopentyl) 2-bromoacetate
PubChem CID155620177
Molecular FormulaC7H9BrO3
Molecular Weight221.05 g/mol
Exact Mass219.97
IUPAC Name(3-oxocyclopentyl) 2-bromoacetate
SMILESO=C1CCC(OC(=O)CBr)C1
InChIInChI=1S/C7H9BrO3/c8-4-7(10)11-6-2-1-5(9)3-6/h6H,1-4H2
InChIKeyVFWBQIIIJIXWIO-UHFFFAOYSA-N
XLogP1.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.05
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-oxocyclopentyl) propanoate
CID 91481341
(3-oxocyclopentyl) 2-methylpropanoate
CID 118886289
(3-oxocyclopentyl) 2-(hydroxymethyl)prop-2-enoate
CID 167209928
1-O-methyl 4-O-(4-oxocyclohexyl) butanedioate
CID 86087794
3-ethoxycyclopentan-1-one
CID 15050470
[2-(2-bromoacetyl)oxycyclopentyl] 2-bromoacetate
CID 4593962
(4-oxocyclohexyl) 2-phenylacetate
CID 175483439
3,5-bis[(2-bromoacetyl)oxy]cyclohexane-1-carboxylic acid
CID 155786591
3-(2-hydroxypropan-2-yloxy)cyclopentan-1-one
CID 90844967
(4-oxocyclohexyl) carbamate
CID 68755566
3-methoxycyclopentan-1-one;molecular hydrogen
CID 142607511
3-[2-(2-methoxyethoxy)ethoxy]cyclopentan-1-one
CID 104563937

Frequently Asked Questions

What is the IUPAC name of (3-oxocyclopentyl) 2-bromoacetate?
The IUPAC name of (3-oxocyclopentyl) 2-bromoacetate (CID 155620177) is (3-oxocyclopentyl) 2-bromoacetate.
What is the SMILES notation for (3-oxocyclopentyl) 2-bromoacetate?
The canonical SMILES for (3-oxocyclopentyl) 2-bromoacetate is O=C1CCC(OC(=O)CBr)C1.
What is the InChIKey of (3-oxocyclopentyl) 2-bromoacetate?
The InChIKey is VFWBQIIIJIXWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrO3/c8-4-7(10)11-6-2-1-5(9)3-6/h6H,1-4H2.
What are the key properties of (3-oxocyclopentyl) 2-bromoacetate?
(3-oxocyclopentyl) 2-bromoacetate has a molecular weight of 221.05 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxocyclopentyl) 2-bromoacetate is sourced from PubChem (CID 155620177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).