1-bromocyclopropane-1-carboxylic acid

C4H5BrO2 — CID 12867480

IUPAC1-bromocyclopropane-1-carboxylic acid
SMILESO=C(O)C1(Br)CC1
InChIInChI=1S/C4H5BrO2/c5-4(1-2-4)3(6)7/h1-2H2,(H,6,7)
InChIKeyLGHSAVSEBATWBX-UHFFFAOYSA-N
MW164.99 g/mol
LogP1.00
Rot. Bonds1

About 1-bromocyclopropane-1-carboxylic acid

1-bromocyclopropane-1-carboxylic acid (PubChem CID 12867480) has the molecular formula C4H5BrO2 and a molecular weight of 164.99 g/mol. Its IUPAC name is 1-bromocyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-bromocyclopropane-1-carboxylic acid
PubChem CID12867480
Molecular FormulaC4H5BrO2
Molecular Weight164.99 g/mol
Exact Mass163.95
IUPAC Name1-bromocyclopropane-1-carboxylic acid
SMILESO=C(O)C1(Br)CC1
InChIInChI=1S/C4H5BrO2/c5-4(1-2-4)3(6)7/h1-2H2,(H,6,7)
InChIKeyLGHSAVSEBATWBX-UHFFFAOYSA-N
XLogP1.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.99
LogP ≤ 51.00
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-bromocyclopropane-1-carboxylic acid?
The IUPAC name of 1-bromocyclopropane-1-carboxylic acid (CID 12867480) is 1-bromocyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-bromocyclopropane-1-carboxylic acid?
The canonical SMILES for 1-bromocyclopropane-1-carboxylic acid is O=C(O)C1(Br)CC1.
What is the InChIKey of 1-bromocyclopropane-1-carboxylic acid?
The InChIKey is LGHSAVSEBATWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrO2/c5-4(1-2-4)3(6)7/h1-2H2,(H,6,7).
What are the key properties of 1-bromocyclopropane-1-carboxylic acid?
1-bromocyclopropane-1-carboxylic acid has a molecular weight of 164.99 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromocyclopropane-1-carboxylic acid is sourced from PubChem (CID 12867480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).