2-bromocycloheptene-1-carboxylic acid

C8H11BrO2 — CID 71698294

IUPAC2-bromocycloheptene-1-carboxylic acid
SMILESO=C(O)C1=C(Br)CCCCC1
InChIInChI=1S/C8H11BrO2/c9-7-5-3-1-2-4-6(7)8(10)11/h1-5H2,(H,10,11)
InChIKeyYRFHKNBTVLUGDP-UHFFFAOYSA-N
MW219.08 g/mol
LogP2.68
Rot. Bonds1

About 2-bromocycloheptene-1-carboxylic acid

2-bromocycloheptene-1-carboxylic acid (PubChem CID 71698294) has the molecular formula C8H11BrO2 and a molecular weight of 219.08 g/mol. Its IUPAC name is 2-bromocycloheptene-1-carboxylic acid.

Molecular Properties

Compound Name2-bromocycloheptene-1-carboxylic acid
PubChem CID71698294
Molecular FormulaC8H11BrO2
Molecular Weight219.08 g/mol
Exact Mass217.99
IUPAC Name2-bromocycloheptene-1-carboxylic acid
SMILESO=C(O)C1=C(Br)CCCCC1
InChIInChI=1S/C8H11BrO2/c9-7-5-3-1-2-4-6(7)8(10)11/h1-5H2,(H,10,11)
InChIKeyYRFHKNBTVLUGDP-UHFFFAOYSA-N
XLogP2.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.08
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromocycloheptene-1-carboxylic acid?
The IUPAC name of 2-bromocycloheptene-1-carboxylic acid (CID 71698294) is 2-bromocycloheptene-1-carboxylic acid.
What is the SMILES notation for 2-bromocycloheptene-1-carboxylic acid?
The canonical SMILES for 2-bromocycloheptene-1-carboxylic acid is O=C(O)C1=C(Br)CCCCC1.
What is the InChIKey of 2-bromocycloheptene-1-carboxylic acid?
The InChIKey is YRFHKNBTVLUGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrO2/c9-7-5-3-1-2-4-6(7)8(10)11/h1-5H2,(H,10,11).
What are the key properties of 2-bromocycloheptene-1-carboxylic acid?
2-bromocycloheptene-1-carboxylic acid has a molecular weight of 219.08 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromocycloheptene-1-carboxylic acid is sourced from PubChem (CID 71698294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).