6-bromo-5,5-dimethoxycyclohexa-1,3-diene

C8H11BrO2 — CID 175374260

IUPAC6-bromo-5,5-dimethoxycyclohexa-1,3-diene
SMILESCOC1(OC)C=CC=CC1Br
InChIInChI=1S/C8H11BrO2/c1-10-8(11-2)6-4-3-5-7(8)9/h3-7H,1-2H3
InChIKeySPUYGSQSDMSHGJ-UHFFFAOYSA-N
MW219.08 g/mol
LogP1.87
Rot. Bonds2

About 6-bromo-5,5-dimethoxycyclohexa-1,3-diene

6-bromo-5,5-dimethoxycyclohexa-1,3-diene (PubChem CID 175374260) has the molecular formula C8H11BrO2 and a molecular weight of 219.08 g/mol. Its IUPAC name is 6-bromo-5,5-dimethoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name6-bromo-5,5-dimethoxycyclohexa-1,3-diene
PubChem CID175374260
Molecular FormulaC8H11BrO2
Molecular Weight219.08 g/mol
Exact Mass217.99
IUPAC Name6-bromo-5,5-dimethoxycyclohexa-1,3-diene
SMILESCOC1(OC)C=CC=CC1Br
InChIInChI=1S/C8H11BrO2/c1-10-8(11-2)6-4-3-5-7(8)9/h3-7H,1-2H3
InChIKeySPUYGSQSDMSHGJ-UHFFFAOYSA-N
XLogP1.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.08
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5,5-dimethoxycyclohexa-1,3-diene?
The IUPAC name of 6-bromo-5,5-dimethoxycyclohexa-1,3-diene (CID 175374260) is 6-bromo-5,5-dimethoxycyclohexa-1,3-diene.
What is the SMILES notation for 6-bromo-5,5-dimethoxycyclohexa-1,3-diene?
The canonical SMILES for 6-bromo-5,5-dimethoxycyclohexa-1,3-diene is COC1(OC)C=CC=CC1Br.
What is the InChIKey of 6-bromo-5,5-dimethoxycyclohexa-1,3-diene?
The InChIKey is SPUYGSQSDMSHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrO2/c1-10-8(11-2)6-4-3-5-7(8)9/h3-7H,1-2H3.
What are the key properties of 6-bromo-5,5-dimethoxycyclohexa-1,3-diene?
6-bromo-5,5-dimethoxycyclohexa-1,3-diene has a molecular weight of 219.08 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5,5-dimethoxycyclohexa-1,3-diene is sourced from PubChem (CID 175374260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).