2-bromo-1,2-dimethylcyclohexa-3,5-diene-1,3-diol

C8H11BrO2 — CID 154208861

IUPAC2-bromo-1,2-dimethylcyclohexa-3,5-diene-1,3-diol
SMILESCC1(O)C=CC=C(O)C1(C)Br
InChIInChI=1S/C8H11BrO2/c1-7(11)5-3-4-6(10)8(7,2)9/h3-5,10-11H,1-2H3
InChIKeyHPROJEKNKHHRFL-UHFFFAOYSA-N
MW219.08 g/mol
LogP1.90
Rot. Bonds

About 2-bromo-1,2-dimethylcyclohexa-3,5-diene-1,3-diol

2-bromo-1,2-dimethylcyclohexa-3,5-diene-1,3-diol (PubChem CID 154208861) has the molecular formula C8H11BrO2 and a molecular weight of 219.08 g/mol. Its IUPAC name is 2-bromo-1,2-dimethylcyclohexa-3,5-diene-1,3-diol.

Molecular Properties

Compound Name2-bromo-1,2-dimethylcyclohexa-3,5-diene-1,3-diol
PubChem CID154208861
Molecular FormulaC8H11BrO2
Molecular Weight219.08 g/mol
Exact Mass217.99
IUPAC Name2-bromo-1,2-dimethylcyclohexa-3,5-diene-1,3-diol
SMILESCC1(O)C=CC=C(O)C1(C)Br
InChIInChI=1S/C8H11BrO2/c1-7(11)5-3-4-6(10)8(7,2)9/h3-5,10-11H,1-2H3
InChIKeyHPROJEKNKHHRFL-UHFFFAOYSA-N
XLogP1.90
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.08
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,2-dimethylcyclohexa-3,5-diene-1,3-diol?
The IUPAC name of 2-bromo-1,2-dimethylcyclohexa-3,5-diene-1,3-diol (CID 154208861) is 2-bromo-1,2-dimethylcyclohexa-3,5-diene-1,3-diol.
What is the SMILES notation for 2-bromo-1,2-dimethylcyclohexa-3,5-diene-1,3-diol?
The canonical SMILES for 2-bromo-1,2-dimethylcyclohexa-3,5-diene-1,3-diol is CC1(O)C=CC=C(O)C1(C)Br.
What is the InChIKey of 2-bromo-1,2-dimethylcyclohexa-3,5-diene-1,3-diol?
The InChIKey is HPROJEKNKHHRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrO2/c1-7(11)5-3-4-6(10)8(7,2)9/h3-5,10-11H,1-2H3.
What are the key properties of 2-bromo-1,2-dimethylcyclohexa-3,5-diene-1,3-diol?
2-bromo-1,2-dimethylcyclohexa-3,5-diene-1,3-diol has a molecular weight of 219.08 g/mol, XLogP of 1.90, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,2-dimethylcyclohexa-3,5-diene-1,3-diol is sourced from PubChem (CID 154208861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).