2-bromo-2-cyclohex-2-en-1-ylacetic acid

C8H11BrO2 — CID 154609477

IUPAC2-bromo-2-cyclohex-2-en-1-ylacetic acid
SMILESO=C(O)C(Br)C1C=CCCC1
InChIInChI=1S/C8H11BrO2/c9-7(8(10)11)6-4-2-1-3-5-6/h2,4,6-7H,1,3,5H2,(H,10,11)
InChIKeyOAQIFZCNPBCIOA-UHFFFAOYSA-N
MW219.08 g/mol
LogP2.19
Rot. Bonds2

About 2-bromo-2-cyclohex-2-en-1-ylacetic acid

2-bromo-2-cyclohex-2-en-1-ylacetic acid (PubChem CID 154609477) has the molecular formula C8H11BrO2 and a molecular weight of 219.08 g/mol. Its IUPAC name is 2-bromo-2-cyclohex-2-en-1-ylacetic acid.

Molecular Properties

Compound Name2-bromo-2-cyclohex-2-en-1-ylacetic acid
PubChem CID154609477
Molecular FormulaC8H11BrO2
Molecular Weight219.08 g/mol
Exact Mass217.99
IUPAC Name2-bromo-2-cyclohex-2-en-1-ylacetic acid
SMILESO=C(O)C(Br)C1C=CCCC1
InChIInChI=1S/C8H11BrO2/c9-7(8(10)11)6-4-2-1-3-5-6/h2,4,6-7H,1,3,5H2,(H,10,11)
InChIKeyOAQIFZCNPBCIOA-UHFFFAOYSA-N
XLogP2.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.08
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-cyclohex-2-en-1-ylpropanedioic acid
CID 12510753
(1S,2S)-1,2-bis[(1R)-cyclohex-2-en-1-yl]ethane-1,2-diol
CID 10900215
4-cyclohex-2-en-1-yl-2-methylpentanoic acid
CID 22395768
2-cyclohex-2-en-1-ylpentanoic acid
CID 12609529
(E)-4-cyclohex-2-en-1-yl-2-methylpent-2-enoic acid
CID 15359728
[(1R)-cyclohex-2-en-1-yl]methanediol;ethane
CID 143031665
alumane;cyclohex-2-ene-1-carboxylic acid
CID 173230504
methyl (2R)-2-[(1R)-cyclohex-2-en-1-yl]-2-hydroxyacetate
CID 11137554
(2R)-2-[(1S)-cyclopent-2-en-1-yl]propanoic acid
CID 55301012
(2S)-2-cyclopent-2-en-1-yl-2-hydroxyacetic acid
CID 70607167
3-benzoyloxy-2-cyclohex-2-en-1-yl-3-oxopropanoic acid
CID 88758449
(S)-[(1S)-cyclohex-2-en-1-yl]-phenylmethanol
CID 7057143

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-cyclohex-2-en-1-ylacetic acid?
The IUPAC name of 2-bromo-2-cyclohex-2-en-1-ylacetic acid (CID 154609477) is 2-bromo-2-cyclohex-2-en-1-ylacetic acid.
What is the SMILES notation for 2-bromo-2-cyclohex-2-en-1-ylacetic acid?
The canonical SMILES for 2-bromo-2-cyclohex-2-en-1-ylacetic acid is O=C(O)C(Br)C1C=CCCC1.
What is the InChIKey of 2-bromo-2-cyclohex-2-en-1-ylacetic acid?
The InChIKey is OAQIFZCNPBCIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrO2/c9-7(8(10)11)6-4-2-1-3-5-6/h2,4,6-7H,1,3,5H2,(H,10,11).
What are the key properties of 2-bromo-2-cyclohex-2-en-1-ylacetic acid?
2-bromo-2-cyclohex-2-en-1-ylacetic acid has a molecular weight of 219.08 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-cyclohex-2-en-1-ylacetic acid is sourced from PubChem (CID 154609477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).