5-bromo-6-ethenyl-5-ethoxycyclohexa-1,3-diene

C10H13BrO — CID 151850777

IUPAC5-bromo-6-ethenyl-5-ethoxycyclohexa-1,3-diene
SMILESC=CC1C=CC=CC1(Br)OCC
InChIInChI=1S/C10H13BrO/c1-3-9-7-5-6-8-10(9,11)12-4-2/h3,5-9H,1,4H2,2H3
InChIKeySIQFJPIUJOYHEA-UHFFFAOYSA-N
MW229.12 g/mol
LogP3.04
Rot. Bonds3

About 5-bromo-6-ethenyl-5-ethoxycyclohexa-1,3-diene

5-bromo-6-ethenyl-5-ethoxycyclohexa-1,3-diene (PubChem CID 151850777) has the molecular formula C10H13BrO and a molecular weight of 229.12 g/mol. Its IUPAC name is 5-bromo-6-ethenyl-5-ethoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name5-bromo-6-ethenyl-5-ethoxycyclohexa-1,3-diene
PubChem CID151850777
Molecular FormulaC10H13BrO
Molecular Weight229.12 g/mol
Exact Mass228.01
IUPAC Name5-bromo-6-ethenyl-5-ethoxycyclohexa-1,3-diene
SMILESC=CC1C=CC=CC1(Br)OCC
InChIInChI=1S/C10H13BrO/c1-3-9-7-5-6-8-10(9,11)12-4-2/h3,5-9H,1,4H2,2H3
InChIKeySIQFJPIUJOYHEA-UHFFFAOYSA-N
XLogP3.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-ethenyl-5-ethoxycyclohexa-1,3-diene?
The IUPAC name of 5-bromo-6-ethenyl-5-ethoxycyclohexa-1,3-diene (CID 151850777) is 5-bromo-6-ethenyl-5-ethoxycyclohexa-1,3-diene.
What is the SMILES notation for 5-bromo-6-ethenyl-5-ethoxycyclohexa-1,3-diene?
The canonical SMILES for 5-bromo-6-ethenyl-5-ethoxycyclohexa-1,3-diene is C=CC1C=CC=CC1(Br)OCC.
What is the InChIKey of 5-bromo-6-ethenyl-5-ethoxycyclohexa-1,3-diene?
The InChIKey is SIQFJPIUJOYHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO/c1-3-9-7-5-6-8-10(9,11)12-4-2/h3,5-9H,1,4H2,2H3.
What are the key properties of 5-bromo-6-ethenyl-5-ethoxycyclohexa-1,3-diene?
5-bromo-6-ethenyl-5-ethoxycyclohexa-1,3-diene has a molecular weight of 229.12 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-ethenyl-5-ethoxycyclohexa-1,3-diene is sourced from PubChem (CID 151850777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).