[2-(3-bromophenyl)-2-oxoethyl] cyclopentanecarboxylate

C14H15BrO3 — CID 23939872

IUPAC[2-(3-bromophenyl)-2-oxoethyl] cyclopentanecarboxylate
SMILESO=C(COC(=O)C1CCCC1)c1cccc(Br)c1
InChIInChI=1S/C14H15BrO3/c15-12-7-3-6-11(8-12)13(16)9-18-14(17)10-4-1-2-5-10/h3,6-8,10H,1-2,4-5,9H2
InChIKeyLQKOVJWQIDTPDJ-UHFFFAOYSA-N
MW311.17 g/mol
LogP3.37
Rot. Bonds4

About [2-(3-bromophenyl)-2-oxoethyl] cyclopentanecarboxylate

[2-(3-bromophenyl)-2-oxoethyl] cyclopentanecarboxylate (PubChem CID 23939872) has the molecular formula C14H15BrO3 and a molecular weight of 311.17 g/mol. Its IUPAC name is [2-(3-bromophenyl)-2-oxoethyl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[2-(3-bromophenyl)-2-oxoethyl] cyclopentanecarboxylate
PubChem CID23939872
Molecular FormulaC14H15BrO3
Molecular Weight311.17 g/mol
Exact Mass310.02
IUPAC Name[2-(3-bromophenyl)-2-oxoethyl] cyclopentanecarboxylate
SMILESO=C(COC(=O)C1CCCC1)c1cccc(Br)c1
InChIInChI=1S/C14H15BrO3/c15-12-7-3-6-11(8-12)13(16)9-18-14(17)10-4-1-2-5-10/h3,6-8,10H,1-2,4-5,9H2
InChIKeyLQKOVJWQIDTPDJ-UHFFFAOYSA-N
XLogP3.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-bromophenyl)-2-oxoethyl] 3-cyclopentylpropanoate
CID 23733164
[2-(3-bromophenyl)-2-oxoethyl] propanoate
CID 174958294
[2-(3-bromophenyl)-2-oxoethyl] carbamate
CID 67555042
1-(3-bromophenyl)-2-cyclopentylethanone
CID 62620769
[2-(3-nitrophenyl)-2-oxoethyl] cyclopropanecarboxylate
CID 23742110
[2-(3,4-dimethylphenyl)-2-oxoethyl] cyclobutanecarboxylate
CID 2418966
[2-(3-bromophenyl)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23856170
[2-(3-bromophenyl)-2-oxoethyl] 2-ethylbutanoate
CID 2404662
[2-(3-bromophenyl)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 23856812
1-(3-bromophenyl)-2-cyclopentylsulfinylethanone
CID 64639173
1-(3-bromophenyl)-2-cyclohexylsulfanylethanone
CID 60645355
1-(3-bromophenyl)-2-cyclohexylsulfinylethanone
CID 64639949

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] cyclopentanecarboxylate?
The IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] cyclopentanecarboxylate (CID 23939872) is [2-(3-bromophenyl)-2-oxoethyl] cyclopentanecarboxylate.
What is the SMILES notation for [2-(3-bromophenyl)-2-oxoethyl] cyclopentanecarboxylate?
The canonical SMILES for [2-(3-bromophenyl)-2-oxoethyl] cyclopentanecarboxylate is O=C(COC(=O)C1CCCC1)c1cccc(Br)c1.
What is the InChIKey of [2-(3-bromophenyl)-2-oxoethyl] cyclopentanecarboxylate?
The InChIKey is LQKOVJWQIDTPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO3/c15-12-7-3-6-11(8-12)13(16)9-18-14(17)10-4-1-2-5-10/h3,6-8,10H,1-2,4-5,9H2.
What are the key properties of [2-(3-bromophenyl)-2-oxoethyl] cyclopentanecarboxylate?
[2-(3-bromophenyl)-2-oxoethyl] cyclopentanecarboxylate has a molecular weight of 311.17 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromophenyl)-2-oxoethyl] cyclopentanecarboxylate is sourced from PubChem (CID 23939872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).