2-bromocyclooctene-1-carboxylic acid

C9H13BrO2 — CID 75300342

IUPAC2-bromocyclooctene-1-carboxylic acid
SMILESO=C(O)C1=C(Br)CCCCCC1
InChIInChI=1S/C9H13BrO2/c10-8-6-4-2-1-3-5-7(8)9(11)12/h1-6H2,(H,11,12)
InChIKeyIRLDELLCYBYYAC-UHFFFAOYSA-N
MW233.10 g/mol
LogP3.07
Rot. Bonds1

About 2-bromocyclooctene-1-carboxylic acid

2-bromocyclooctene-1-carboxylic acid (PubChem CID 75300342) has the molecular formula C9H13BrO2 and a molecular weight of 233.10 g/mol. Its IUPAC name is 2-bromocyclooctene-1-carboxylic acid.

Molecular Properties

Compound Name2-bromocyclooctene-1-carboxylic acid
PubChem CID75300342
Molecular FormulaC9H13BrO2
Molecular Weight233.10 g/mol
Exact Mass232.01
IUPAC Name2-bromocyclooctene-1-carboxylic acid
SMILESO=C(O)C1=C(Br)CCCCCC1
InChIInChI=1S/C9H13BrO2/c10-8-6-4-2-1-3-5-7(8)9(11)12/h1-6H2,(H,11,12)
InChIKeyIRLDELLCYBYYAC-UHFFFAOYSA-N
XLogP3.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.10
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromocyclooctene-1-carboxylic acid?
The IUPAC name of 2-bromocyclooctene-1-carboxylic acid (CID 75300342) is 2-bromocyclooctene-1-carboxylic acid.
What is the SMILES notation for 2-bromocyclooctene-1-carboxylic acid?
The canonical SMILES for 2-bromocyclooctene-1-carboxylic acid is O=C(O)C1=C(Br)CCCCCC1.
What is the InChIKey of 2-bromocyclooctene-1-carboxylic acid?
The InChIKey is IRLDELLCYBYYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO2/c10-8-6-4-2-1-3-5-7(8)9(11)12/h1-6H2,(H,11,12).
What are the key properties of 2-bromocyclooctene-1-carboxylic acid?
2-bromocyclooctene-1-carboxylic acid has a molecular weight of 233.10 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromocyclooctene-1-carboxylic acid is sourced from PubChem (CID 75300342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).