2-[2-(4-bromophenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid

C14H15BrO3 — CID 53411629

IUPAC2-[2-(4-bromophenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid
SMILESO=C(CC1CCCC1C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C14H15BrO3/c15-11-6-4-9(5-7-11)13(16)8-10-2-1-3-12(10)14(17)18/h4-7,10,12H,1-3,8H2,(H,17,18)
InChIKeyMPWKHQPBFZKBHK-UHFFFAOYSA-N
MW311.17 g/mol
LogP3.52
Rot. Bonds4

About 2-[2-(4-bromophenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid

2-[2-(4-bromophenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid (PubChem CID 53411629) has the molecular formula C14H15BrO3 and a molecular weight of 311.17 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid
PubChem CID53411629
Molecular FormulaC14H15BrO3
Molecular Weight311.17 g/mol
Exact Mass310.02
IUPAC Name2-[2-(4-bromophenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid
SMILESO=C(CC1CCCC1C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C14H15BrO3/c15-11-6-4-9(5-7-11)13(16)8-10-2-1-3-12(10)14(17)18/h4-7,10,12H,1-3,8H2,(H,17,18)
InChIKeyMPWKHQPBFZKBHK-UHFFFAOYSA-N
XLogP3.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1S,2R)-2-[2-(4-iodophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 90476300
cis-(1R,2S)-2-[2-(4-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 24722531
2-[2-(4-iodophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 53411634
1-(4-bromophenyl)-2-cyclobutylethanone
CID 65458564
cis-(1S,2R)-2-[2-(3-methylphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 91654759
2-[2-(3-methylphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 53411627
2-[(1R,2S)-2-benzoylcyclohexyl]-1-phenylethanone
CID 15890035
2-[(1S,2R)-2-benzoylcyclohexyl]-1-phenylethanone
CID 11289756
1-(4-bromophenyl)-2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpiperidin-2-yl]ethanone
CID 22719915
1-(4-bromophenyl)-2-(1,3-dioxolan-2-yl)ethanone
CID 66570596
(2S)-2-ethylcyclopentane-1-carboxylic acid
CID 59114270
2-[(1R)-2-chlorocyclopentyl]-1-phenylethanone
CID 135029704

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid (CID 53411629) is 2-[2-(4-bromophenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(4-bromophenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[2-(4-bromophenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid is O=C(CC1CCCC1C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2-[2-(4-bromophenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid?
The InChIKey is MPWKHQPBFZKBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO3/c15-11-6-4-9(5-7-11)13(16)8-10-2-1-3-12(10)14(17)18/h4-7,10,12H,1-3,8H2,(H,17,18).
What are the key properties of 2-[2-(4-bromophenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid?
2-[2-(4-bromophenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid has a molecular weight of 311.17 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 53411629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).