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

C8H11BrO2 — CID 18357837

IUPAC1-bromo-2,3-dimethoxycyclohexa-1,3-diene
SMILESCOC1=CCCC(Br)=C1OC
InChIInChI=1S/C8H11BrO2/c1-10-7-5-3-4-6(9)8(7)11-2/h5H,3-4H2,1-2H3
InChIKeyUHZHHPBDZSYOIG-UHFFFAOYSA-N
MW219.08 g/mol
LogP2.56
Rot. Bonds2

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

1-bromo-2,3-dimethoxycyclohexa-1,3-diene (PubChem CID 18357837) has the molecular formula C8H11BrO2 and a molecular weight of 219.08 g/mol. Its IUPAC name is 1-bromo-2,3-dimethoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name1-bromo-2,3-dimethoxycyclohexa-1,3-diene
PubChem CID18357837
Molecular FormulaC8H11BrO2
Molecular Weight219.08 g/mol
Exact Mass217.99
IUPAC Name1-bromo-2,3-dimethoxycyclohexa-1,3-diene
SMILESCOC1=CCCC(Br)=C1OC
InChIInChI=1S/C8H11BrO2/c1-10-7-5-3-4-6(9)8(7)11-2/h5H,3-4H2,1-2H3
InChIKeyUHZHHPBDZSYOIG-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 1-bromo-2,3-dimethoxycyclohexa-1,3-diene?
The IUPAC name of 1-bromo-2,3-dimethoxycyclohexa-1,3-diene (CID 18357837) is 1-bromo-2,3-dimethoxycyclohexa-1,3-diene.
What is the SMILES notation for 1-bromo-2,3-dimethoxycyclohexa-1,3-diene?
The canonical SMILES for 1-bromo-2,3-dimethoxycyclohexa-1,3-diene is COC1=CCCC(Br)=C1OC.
What is the InChIKey of 1-bromo-2,3-dimethoxycyclohexa-1,3-diene?
The InChIKey is UHZHHPBDZSYOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrO2/c1-10-7-5-3-4-6(9)8(7)11-2/h5H,3-4H2,1-2H3.
What are the key properties of 1-bromo-2,3-dimethoxycyclohexa-1,3-diene?
1-bromo-2,3-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 1-bromo-2,3-dimethoxycyclohexa-1,3-diene is sourced from PubChem (CID 18357837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).