2-bromo-1-methylcyclopropane-1-carboxylic acid

C5H7BrO2 — CID 5131156

IUPAC2-bromo-1-methylcyclopropane-1-carboxylic acid
SMILESCC1(C(=O)O)CC1Br
InChIInChI=1S/C5H7BrO2/c1-5(4(7)8)2-3(5)6/h3H,2H2,1H3,(H,7,8)
InChIKeyAQAFCWJNUSCJIA-UHFFFAOYSA-N
MW179.01 g/mol
LogP1.24
Rot. Bonds1

About 2-bromo-1-methylcyclopropane-1-carboxylic acid

2-bromo-1-methylcyclopropane-1-carboxylic acid (PubChem CID 5131156) has the molecular formula C5H7BrO2 and a molecular weight of 179.01 g/mol. Its IUPAC name is 2-bromo-1-methylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-bromo-1-methylcyclopropane-1-carboxylic acid
PubChem CID5131156
Molecular FormulaC5H7BrO2
Molecular Weight179.01 g/mol
Exact Mass177.96
IUPAC Name2-bromo-1-methylcyclopropane-1-carboxylic acid
SMILESCC1(C(=O)O)CC1Br
InChIInChI=1S/C5H7BrO2/c1-5(4(7)8)2-3(5)6/h3H,2H2,1H3,(H,7,8)
InChIKeyAQAFCWJNUSCJIA-UHFFFAOYSA-N
XLogP1.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.01
LogP ≤ 51.24
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 2-bromo-1-methylcyclopropane-1-carboxylic acid?
The IUPAC name of 2-bromo-1-methylcyclopropane-1-carboxylic acid (CID 5131156) is 2-bromo-1-methylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-bromo-1-methylcyclopropane-1-carboxylic acid?
The canonical SMILES for 2-bromo-1-methylcyclopropane-1-carboxylic acid is CC1(C(=O)O)CC1Br.
What is the InChIKey of 2-bromo-1-methylcyclopropane-1-carboxylic acid?
The InChIKey is AQAFCWJNUSCJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrO2/c1-5(4(7)8)2-3(5)6/h3H,2H2,1H3,(H,7,8).
What are the key properties of 2-bromo-1-methylcyclopropane-1-carboxylic acid?
2-bromo-1-methylcyclopropane-1-carboxylic acid has a molecular weight of 179.01 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-methylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 5131156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).