trans-(1S,2R)-2-bromocyclopropane-1-carboxylic acid

C4H5BrO2 — CID 13355309

IUPACtrans-(1S,2R)-2-bromocyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1Br
InChIInChI=1S/C4H5BrO2/c5-3-1-2(3)4(6)7/h2-3H,1H2,(H,6,7)/t2-,3-/m1/s1
InChIKeyVKKVGTCMSVLBCD-PWNYCUMCSA-N
MW164.99 g/mol
LogP0.85
Rot. Bonds1

About trans-(1S,2R)-2-bromocyclopropane-1-carboxylic acid

trans-(1S,2R)-2-bromocyclopropane-1-carboxylic acid (PubChem CID 13355309) has the molecular formula C4H5BrO2 and a molecular weight of 164.99 g/mol. Its IUPAC name is trans-(1S,2R)-2-bromocyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-bromocyclopropane-1-carboxylic acid
PubChem CID13355309
Molecular FormulaC4H5BrO2
Molecular Weight164.99 g/mol
Exact Mass163.95
IUPAC Nametrans-(1S,2R)-2-bromocyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1Br
InChIInChI=1S/C4H5BrO2/c5-3-1-2(3)4(6)7/h2-3H,1H2,(H,6,7)/t2-,3-/m1/s1
InChIKeyVKKVGTCMSVLBCD-PWNYCUMCSA-N
XLogP0.85
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 ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze trans-(1S,2R)-2-bromocyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-bromocyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-bromocyclopropane-1-carboxylic acid (CID 13355309) is trans-(1S,2R)-2-bromocyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-bromocyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-bromocyclopropane-1-carboxylic acid is O=C(O)[C@@H]1C[C@H]1Br.
What is the InChIKey of trans-(1S,2R)-2-bromocyclopropane-1-carboxylic acid?
The InChIKey is VKKVGTCMSVLBCD-PWNYCUMCSA-N. The full InChI is InChI=1S/C4H5BrO2/c5-3-1-2(3)4(6)7/h2-3H,1H2,(H,6,7)/t2-,3-/m1/s1.
What are the key properties of trans-(1S,2R)-2-bromocyclopropane-1-carboxylic acid?
trans-(1S,2R)-2-bromocyclopropane-1-carboxylic acid has a molecular weight of 164.99 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-bromocyclopropane-1-carboxylic acid is sourced from PubChem (CID 13355309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).