cyclohexen-1-yl carbonobromidate

C7H9BrO2 — CID 171545592

IUPACcyclohexen-1-yl carbonobromidate
SMILESO=C(Br)OC1=CCCCC1
InChIInChI=1S/C7H9BrO2/c8-7(9)10-6-4-2-1-3-5-6/h4H,1-3,5H2
InChIKeyJKKBYJMGXAFXEN-UHFFFAOYSA-N
MW205.05 g/mol
LogP2.98
Rot. Bonds1

About cyclohexen-1-yl carbonobromidate

cyclohexen-1-yl carbonobromidate (PubChem CID 171545592) has the molecular formula C7H9BrO2 and a molecular weight of 205.05 g/mol. Its IUPAC name is cyclohexen-1-yl carbonobromidate.

Molecular Properties

Compound Namecyclohexen-1-yl carbonobromidate
PubChem CID171545592
Molecular FormulaC7H9BrO2
Molecular Weight205.05 g/mol
Exact Mass203.98
IUPAC Namecyclohexen-1-yl carbonobromidate
SMILESO=C(Br)OC1=CCCCC1
InChIInChI=1S/C7H9BrO2/c8-7(9)10-6-4-2-1-3-5-6/h4H,1-3,5H2
InChIKeyJKKBYJMGXAFXEN-UHFFFAOYSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.05
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexen-1-yl carbonobromidate?
The IUPAC name of cyclohexen-1-yl carbonobromidate (CID 171545592) is cyclohexen-1-yl carbonobromidate.
What is the SMILES notation for cyclohexen-1-yl carbonobromidate?
The canonical SMILES for cyclohexen-1-yl carbonobromidate is O=C(Br)OC1=CCCCC1.
What is the InChIKey of cyclohexen-1-yl carbonobromidate?
The InChIKey is JKKBYJMGXAFXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrO2/c8-7(9)10-6-4-2-1-3-5-6/h4H,1-3,5H2.
What are the key properties of cyclohexen-1-yl carbonobromidate?
cyclohexen-1-yl carbonobromidate has a molecular weight of 205.05 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexen-1-yl carbonobromidate is sourced from PubChem (CID 171545592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).