3-bromocyclobutane-1-carboxylate

C5H6BrO2- — CID 177065798

IUPAC3-bromocyclobutane-1-carboxylate
SMILESO=C([O-])C1CC(Br)C1
InChIInChI=1S/C5H7BrO2/c6-4-1-3(2-4)5(7)8/h3-4H,1-2H2,(H,7,8)/p-1
InChIKeyAZXXMCROALAIRS-UHFFFAOYSA-M
MW178.00 g/mol
LogP-0.09
Rot. Bonds1

About 3-bromocyclobutane-1-carboxylate

3-bromocyclobutane-1-carboxylate (PubChem CID 177065798) has the molecular formula C5H6BrO2- and a molecular weight of 178.00 g/mol. Its IUPAC name is 3-bromocyclobutane-1-carboxylate.

Molecular Properties

Compound Name3-bromocyclobutane-1-carboxylate
PubChem CID177065798
Molecular FormulaC5H6BrO2-
Molecular Weight178.00 g/mol
Exact Mass176.96
IUPAC Name3-bromocyclobutane-1-carboxylate
SMILESO=C([O-])C1CC(Br)C1
InChIInChI=1S/C5H7BrO2/c6-4-1-3(2-4)5(7)8/h3-4H,1-2H2,(H,7,8)/p-1
InChIKeyAZXXMCROALAIRS-UHFFFAOYSA-M
XLogP-0.09
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.00
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-bromocyclobutane-1-carboxylate?
The IUPAC name of 3-bromocyclobutane-1-carboxylate (CID 177065798) is 3-bromocyclobutane-1-carboxylate.
What is the SMILES notation for 3-bromocyclobutane-1-carboxylate?
The canonical SMILES for 3-bromocyclobutane-1-carboxylate is O=C([O-])C1CC(Br)C1.
What is the InChIKey of 3-bromocyclobutane-1-carboxylate?
The InChIKey is AZXXMCROALAIRS-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H7BrO2/c6-4-1-3(2-4)5(7)8/h3-4H,1-2H2,(H,7,8)/p-1.
What are the key properties of 3-bromocyclobutane-1-carboxylate?
3-bromocyclobutane-1-carboxylate has a molecular weight of 178.00 g/mol, XLogP of -0.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromocyclobutane-1-carboxylate is sourced from PubChem (CID 177065798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).