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'}

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Related Compounds

5,5-dimethyl-2-phenylcyclohexa-1,3-dien-1-ol
CID 170991368
5-bromo-5-methoxy-2-phenylcyclohexa-1,3-diene-1-carbaldehyde
CID 174626686
1,1'-biphenyl;hydrofluoride
CID 67516975
benzene;bis(1,1'-biphenyl);methane
CID 158742993
5-phenyl-4-(2-phenylphenyl)cyclohexa-2,4-diene-1,1-diol
CID 175478558
5-methyl-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
CID 150376189
bis(1,1'-biphenyl);chromium(3+);triiodide
CID 163778022
5,5-dibromo-1-(1,4-dibromocyclohexa-2,4-dien-1-yl)-2-phenylcyclohexa-1,3-diene
CID 141488311
benzene;tris(1,1'-biphenyl)
CID 162155747
5-chloro-1-methyl-4-phenylcyclohexa-2,4-dien-1-amine
CID 67918445
benzene;1,1'-biphenyl;phenol
CID 159528072
benzene-1,4-diol;bis(1,1'-biphenyl)
CID 161250566

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).