1-bromo-4-phenylcyclohexa-3,5-diene-1,3-diol;methane

C13H15BrO2 — CID 146598135

IUPAC1-bromo-4-phenylcyclohexa-3,5-diene-1,3-diol;methane
SMILESC.OC1=C(c2ccccc2)C=CC(O)(Br)C1
InChIInChI=1S/C12H11BrO2.CH4/c13-12(15)7-6-10(11(14)8-12)9-4-2-1-3-5-9;/h1-7,14-15H,8H2;1H4
InChIKeyHOTWEFICRKQIIR-UHFFFAOYSA-N
MW283.17 g/mol
LogP3.64
Rot. Bonds1

About 1-bromo-4-phenylcyclohexa-3,5-diene-1,3-diol;methane

1-bromo-4-phenylcyclohexa-3,5-diene-1,3-diol;methane (PubChem CID 146598135) has the molecular formula C13H15BrO2 and a molecular weight of 283.17 g/mol. Its IUPAC name is 1-bromo-4-phenylcyclohexa-3,5-diene-1,3-diol;methane.

Molecular Properties

Compound Name1-bromo-4-phenylcyclohexa-3,5-diene-1,3-diol;methane
PubChem CID146598135
Molecular FormulaC13H15BrO2
Molecular Weight283.17 g/mol
Exact Mass282.03
IUPAC Name1-bromo-4-phenylcyclohexa-3,5-diene-1,3-diol;methane
SMILESC.OC1=C(c2ccccc2)C=CC(O)(Br)C1
InChIInChI=1S/C12H11BrO2.CH4/c13-12(15)7-6-10(11(14)8-12)9-4-2-1-3-5-9;/h1-7,14-15H,8H2;1H4
InChIKeyHOTWEFICRKQIIR-UHFFFAOYSA-N
XLogP3.64
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-bromo-4-phenylcyclohexa-3,5-diene-1,3-diol;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-phenylcyclohexa-3,5-diene-1,3-diol;methane?
The IUPAC name of 1-bromo-4-phenylcyclohexa-3,5-diene-1,3-diol;methane (CID 146598135) is 1-bromo-4-phenylcyclohexa-3,5-diene-1,3-diol;methane.
What is the SMILES notation for 1-bromo-4-phenylcyclohexa-3,5-diene-1,3-diol;methane?
The canonical SMILES for 1-bromo-4-phenylcyclohexa-3,5-diene-1,3-diol;methane is C.OC1=C(c2ccccc2)C=CC(O)(Br)C1.
What is the InChIKey of 1-bromo-4-phenylcyclohexa-3,5-diene-1,3-diol;methane?
The InChIKey is HOTWEFICRKQIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO2.CH4/c13-12(15)7-6-10(11(14)8-12)9-4-2-1-3-5-9;/h1-7,14-15H,8H2;1H4.
What are the key properties of 1-bromo-4-phenylcyclohexa-3,5-diene-1,3-diol;methane?
1-bromo-4-phenylcyclohexa-3,5-diene-1,3-diol;methane has a molecular weight of 283.17 g/mol, XLogP of 3.64, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-phenylcyclohexa-3,5-diene-1,3-diol;methane is sourced from PubChem (CID 146598135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).