2-bromo-1,3-dimethoxycyclohexa-1,3-diene

C8H11BrO2 — CID 166723176

IUPAC2-bromo-1,3-dimethoxycyclohexa-1,3-diene
SMILESCOC1=CCCC(OC)=C1Br
InChIInChI=1S/C8H11BrO2/c1-10-6-4-3-5-7(11-2)8(6)9/h4H,3,5H2,1-2H3
InChIKeyRSTDZKFXWLXVNF-UHFFFAOYSA-N
MW219.08 g/mol
LogP2.56
Rot. Bonds2

About 2-bromo-1,3-dimethoxycyclohexa-1,3-diene

2-bromo-1,3-dimethoxycyclohexa-1,3-diene (PubChem CID 166723176) has the molecular formula C8H11BrO2 and a molecular weight of 219.08 g/mol. Its IUPAC name is 2-bromo-1,3-dimethoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name2-bromo-1,3-dimethoxycyclohexa-1,3-diene
PubChem CID166723176
Molecular FormulaC8H11BrO2
Molecular Weight219.08 g/mol
Exact Mass217.99
IUPAC Name2-bromo-1,3-dimethoxycyclohexa-1,3-diene
SMILESCOC1=CCCC(OC)=C1Br
InChIInChI=1S/C8H11BrO2/c1-10-6-4-3-5-7(11-2)8(6)9/h4H,3,5H2,1-2H3
InChIKeyRSTDZKFXWLXVNF-UHFFFAOYSA-N
XLogP2.56
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 ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3-dimethoxycyclohexa-1,3-diene?
The IUPAC name of 2-bromo-1,3-dimethoxycyclohexa-1,3-diene (CID 166723176) is 2-bromo-1,3-dimethoxycyclohexa-1,3-diene.
What is the SMILES notation for 2-bromo-1,3-dimethoxycyclohexa-1,3-diene?
The canonical SMILES for 2-bromo-1,3-dimethoxycyclohexa-1,3-diene is COC1=CCCC(OC)=C1Br.
What is the InChIKey of 2-bromo-1,3-dimethoxycyclohexa-1,3-diene?
The InChIKey is RSTDZKFXWLXVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrO2/c1-10-6-4-3-5-7(11-2)8(6)9/h4H,3,5H2,1-2H3.
What are the key properties of 2-bromo-1,3-dimethoxycyclohexa-1,3-diene?
2-bromo-1,3-dimethoxycyclohexa-1,3-diene has a molecular weight of 219.08 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3-dimethoxycyclohexa-1,3-diene is sourced from PubChem (CID 166723176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).