1-(3-bromophenyl)-3-hydroxycyclopentane-1-carboxylic acid

C12H13BrO3 — CID 115052218

IUPAC1-(3-bromophenyl)-3-hydroxycyclopentane-1-carboxylic acid
SMILESO=C(O)C1(c2cccc(Br)c2)CCC(O)C1
InChIInChI=1S/C12H13BrO3/c13-9-3-1-2-8(6-9)12(11(15)16)5-4-10(14)7-12/h1-3,6,10,14H,4-5,7H2,(H,15,16)
InChIKeyQTHMOBSEPWRTQD-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.32
Rot. Bonds2

About 1-(3-bromophenyl)-3-hydroxycyclopentane-1-carboxylic acid

1-(3-bromophenyl)-3-hydroxycyclopentane-1-carboxylic acid (PubChem CID 115052218) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-hydroxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-hydroxycyclopentane-1-carboxylic acid
PubChem CID115052218
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name1-(3-bromophenyl)-3-hydroxycyclopentane-1-carboxylic acid
SMILESO=C(O)C1(c2cccc(Br)c2)CCC(O)C1
InChIInChI=1S/C12H13BrO3/c13-9-3-1-2-8(6-9)12(11(15)16)5-4-10(14)7-12/h1-3,6,10,14H,4-5,7H2,(H,15,16)
InChIKeyQTHMOBSEPWRTQD-UHFFFAOYSA-N
XLogP2.32
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-hydroxycyclopentane-1-carboxylic acid?
The IUPAC name of 1-(3-bromophenyl)-3-hydroxycyclopentane-1-carboxylic acid (CID 115052218) is 1-(3-bromophenyl)-3-hydroxycyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(3-bromophenyl)-3-hydroxycyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(3-bromophenyl)-3-hydroxycyclopentane-1-carboxylic acid is O=C(O)C1(c2cccc(Br)c2)CCC(O)C1.
What is the InChIKey of 1-(3-bromophenyl)-3-hydroxycyclopentane-1-carboxylic acid?
The InChIKey is QTHMOBSEPWRTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c13-9-3-1-2-8(6-9)12(11(15)16)5-4-10(14)7-12/h1-3,6,10,14H,4-5,7H2,(H,15,16).
What are the key properties of 1-(3-bromophenyl)-3-hydroxycyclopentane-1-carboxylic acid?
1-(3-bromophenyl)-3-hydroxycyclopentane-1-carboxylic acid has a molecular weight of 285.14 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-hydroxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 115052218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).