3-bromocyclopentane-1-carboxylic acid

C6H9BrO2 — CID 5053971

IUPAC3-bromocyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(Br)C1
InChIInChI=1S/C6H9BrO2/c7-5-2-1-4(3-5)6(8)9/h4-5H,1-3H2,(H,8,9)
InChIKeyLATBCFLVKUVJLV-UHFFFAOYSA-N
MW193.04 g/mol
LogP1.63
Rot. Bonds1

About 3-bromocyclopentane-1-carboxylic acid

3-bromocyclopentane-1-carboxylic acid (PubChem CID 5053971) has the molecular formula C6H9BrO2 and a molecular weight of 193.04 g/mol. Its IUPAC name is 3-bromocyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-bromocyclopentane-1-carboxylic acid
PubChem CID5053971
Molecular FormulaC6H9BrO2
Molecular Weight193.04 g/mol
Exact Mass191.98
IUPAC Name3-bromocyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(Br)C1
InChIInChI=1S/C6H9BrO2/c7-5-2-1-4(3-5)6(8)9/h4-5H,1-3H2,(H,8,9)
InChIKeyLATBCFLVKUVJLV-UHFFFAOYSA-N
XLogP1.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.04
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-bromocyclopentane-1-carboxylic acid?
The IUPAC name of 3-bromocyclopentane-1-carboxylic acid (CID 5053971) is 3-bromocyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-bromocyclopentane-1-carboxylic acid?
The canonical SMILES for 3-bromocyclopentane-1-carboxylic acid is O=C(O)C1CCC(Br)C1.
What is the InChIKey of 3-bromocyclopentane-1-carboxylic acid?
The InChIKey is LATBCFLVKUVJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrO2/c7-5-2-1-4(3-5)6(8)9/h4-5H,1-3H2,(H,8,9).
What are the key properties of 3-bromocyclopentane-1-carboxylic acid?
3-bromocyclopentane-1-carboxylic acid has a molecular weight of 193.04 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromocyclopentane-1-carboxylic acid is sourced from PubChem (CID 5053971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).