1-(bromomethyl)cyclopropane-1-carboxylic acid

C5H7BrO2 — CID 19937910

IUPAC1-(bromomethyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CBr)CC1
InChIInChI=1S/C5H7BrO2/c6-3-5(1-2-5)4(7)8/h1-3H2,(H,7,8)
InChIKeyXATQKLPPZOINMH-UHFFFAOYSA-N
MW179.01 g/mol
LogP1.25
Rot. Bonds2

About 1-(bromomethyl)cyclopropane-1-carboxylic acid

1-(bromomethyl)cyclopropane-1-carboxylic acid (PubChem CID 19937910) has the molecular formula C5H7BrO2 and a molecular weight of 179.01 g/mol. Its IUPAC name is 1-(bromomethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(bromomethyl)cyclopropane-1-carboxylic acid
PubChem CID19937910
Molecular FormulaC5H7BrO2
Molecular Weight179.01 g/mol
Exact Mass177.96
IUPAC Name1-(bromomethyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CBr)CC1
InChIInChI=1S/C5H7BrO2/c6-3-5(1-2-5)4(7)8/h1-3H2,(H,7,8)
InChIKeyXATQKLPPZOINMH-UHFFFAOYSA-N
XLogP1.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.01
LogP ≤ 51.25
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 1-(bromomethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(bromomethyl)cyclopropane-1-carboxylic acid (CID 19937910) is 1-(bromomethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(bromomethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(bromomethyl)cyclopropane-1-carboxylic acid is O=C(O)C1(CBr)CC1.
What is the InChIKey of 1-(bromomethyl)cyclopropane-1-carboxylic acid?
The InChIKey is XATQKLPPZOINMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrO2/c6-3-5(1-2-5)4(7)8/h1-3H2,(H,7,8).
What are the key properties of 1-(bromomethyl)cyclopropane-1-carboxylic acid?
1-(bromomethyl)cyclopropane-1-carboxylic acid has a molecular weight of 179.01 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 19937910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).