1-bromocyclopentane-1-carboxylic acid

C6H9BrO2 — CID 13411841

IUPAC1-bromocyclopentane-1-carboxylic acid
SMILESO=C(O)C1(Br)CCCC1
InChIInChI=1S/C6H9BrO2/c7-6(5(8)9)3-1-2-4-6/h1-4H2,(H,8,9)
InChIKeyMUSCLEBGQGXIBI-UHFFFAOYSA-N
MW193.04 g/mol
LogP1.78
Rot. Bonds1

About 1-bromocyclopentane-1-carboxylic acid

1-bromocyclopentane-1-carboxylic acid (PubChem CID 13411841) has the molecular formula C6H9BrO2 and a molecular weight of 193.04 g/mol. Its IUPAC name is 1-bromocyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-bromocyclopentane-1-carboxylic acid
PubChem CID13411841
Molecular FormulaC6H9BrO2
Molecular Weight193.04 g/mol
Exact Mass191.98
IUPAC Name1-bromocyclopentane-1-carboxylic acid
SMILESO=C(O)C1(Br)CCCC1
InChIInChI=1S/C6H9BrO2/c7-6(5(8)9)3-1-2-4-6/h1-4H2,(H,8,9)
InChIKeyMUSCLEBGQGXIBI-UHFFFAOYSA-N
XLogP1.78
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 ≤ 51.78
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 1-bromocyclopentane-1-carboxylic acid?
The IUPAC name of 1-bromocyclopentane-1-carboxylic acid (CID 13411841) is 1-bromocyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-bromocyclopentane-1-carboxylic acid?
The canonical SMILES for 1-bromocyclopentane-1-carboxylic acid is O=C(O)C1(Br)CCCC1.
What is the InChIKey of 1-bromocyclopentane-1-carboxylic acid?
The InChIKey is MUSCLEBGQGXIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrO2/c7-6(5(8)9)3-1-2-4-6/h1-4H2,(H,8,9).
What are the key properties of 1-bromocyclopentane-1-carboxylic acid?
1-bromocyclopentane-1-carboxylic acid has a molecular weight of 193.04 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromocyclopentane-1-carboxylic acid is sourced from PubChem (CID 13411841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).