6-bromo-6-methylcyclohexa-2,4-dien-1-ol

C7H9BrO — CID 68760345

IUPAC6-bromo-6-methylcyclohexa-2,4-dien-1-ol
SMILESCC1(Br)C=CC=CC1O
InChIInChI=1S/C7H9BrO/c1-7(8)5-3-2-4-6(7)9/h2-6,9H,1H3
InChIKeyRASWMMOOCQNGRR-UHFFFAOYSA-N
MW189.05 g/mol
LogP1.63
Rot. Bonds

About 6-bromo-6-methylcyclohexa-2,4-dien-1-ol

6-bromo-6-methylcyclohexa-2,4-dien-1-ol (PubChem CID 68760345) has the molecular formula C7H9BrO and a molecular weight of 189.05 g/mol. Its IUPAC name is 6-bromo-6-methylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name6-bromo-6-methylcyclohexa-2,4-dien-1-ol
PubChem CID68760345
Molecular FormulaC7H9BrO
Molecular Weight189.05 g/mol
Exact Mass187.98
IUPAC Name6-bromo-6-methylcyclohexa-2,4-dien-1-ol
SMILESCC1(Br)C=CC=CC1O
InChIInChI=1S/C7H9BrO/c1-7(8)5-3-2-4-6(7)9/h2-6,9H,1H3
InChIKeyRASWMMOOCQNGRR-UHFFFAOYSA-N
XLogP1.63
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.05
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 6-bromo-6-methylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 6-bromo-6-methylcyclohexa-2,4-dien-1-ol (CID 68760345) is 6-bromo-6-methylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 6-bromo-6-methylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 6-bromo-6-methylcyclohexa-2,4-dien-1-ol is CC1(Br)C=CC=CC1O.
What is the InChIKey of 6-bromo-6-methylcyclohexa-2,4-dien-1-ol?
The InChIKey is RASWMMOOCQNGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrO/c1-7(8)5-3-2-4-6(7)9/h2-6,9H,1H3.
What are the key properties of 6-bromo-6-methylcyclohexa-2,4-dien-1-ol?
6-bromo-6-methylcyclohexa-2,4-dien-1-ol has a molecular weight of 189.05 g/mol, XLogP of 1.63, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-6-methylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 68760345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).