2-bromo-5-methylcyclohexene-1-carboxylic acid

C8H11BrO2 — CID 131847431

IUPAC2-bromo-5-methylcyclohexene-1-carboxylic acid
SMILESCC1CCC(Br)=C(C(=O)O)C1
InChIInChI=1S/C8H11BrO2/c1-5-2-3-7(9)6(4-5)8(10)11/h5H,2-4H2,1H3,(H,10,11)
InChIKeyVXEXKZZHRBPXGG-UHFFFAOYSA-N
MW219.08 g/mol
LogP2.54
Rot. Bonds1

About 2-bromo-5-methylcyclohexene-1-carboxylic acid

2-bromo-5-methylcyclohexene-1-carboxylic acid (PubChem CID 131847431) has the molecular formula C8H11BrO2 and a molecular weight of 219.08 g/mol. Its IUPAC name is 2-bromo-5-methylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-bromo-5-methylcyclohexene-1-carboxylic acid
PubChem CID131847431
Molecular FormulaC8H11BrO2
Molecular Weight219.08 g/mol
Exact Mass217.99
IUPAC Name2-bromo-5-methylcyclohexene-1-carboxylic acid
SMILESCC1CCC(Br)=C(C(=O)O)C1
InChIInChI=1S/C8H11BrO2/c1-5-2-3-7(9)6(4-5)8(10)11/h5H,2-4H2,1H3,(H,10,11)
InChIKeyVXEXKZZHRBPXGG-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methylcyclohexene-1-carboxylic acid?
The IUPAC name of 2-bromo-5-methylcyclohexene-1-carboxylic acid (CID 131847431) is 2-bromo-5-methylcyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-bromo-5-methylcyclohexene-1-carboxylic acid?
The canonical SMILES for 2-bromo-5-methylcyclohexene-1-carboxylic acid is CC1CCC(Br)=C(C(=O)O)C1.
What is the InChIKey of 2-bromo-5-methylcyclohexene-1-carboxylic acid?
The InChIKey is VXEXKZZHRBPXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrO2/c1-5-2-3-7(9)6(4-5)8(10)11/h5H,2-4H2,1H3,(H,10,11).
What are the key properties of 2-bromo-5-methylcyclohexene-1-carboxylic acid?
2-bromo-5-methylcyclohexene-1-carboxylic acid has a molecular weight of 219.08 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 131847431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).