6-bromo-1-methoxy-4-phenylcyclohexa-2,4-dien-1-ol

C13H13BrO2 — CID 142666137

IUPAC6-bromo-1-methoxy-4-phenylcyclohexa-2,4-dien-1-ol
SMILESCOC1(O)C=CC(c2ccccc2)=CC1Br
InChIInChI=1S/C13H13BrO2/c1-16-13(15)8-7-11(9-12(13)14)10-5-3-2-4-6-10/h2-9,12,15H,1H3
InChIKeyTWIPOSATOSAPIQ-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.74
Rot. Bonds2

About 6-bromo-1-methoxy-4-phenylcyclohexa-2,4-dien-1-ol

6-bromo-1-methoxy-4-phenylcyclohexa-2,4-dien-1-ol (PubChem CID 142666137) has the molecular formula C13H13BrO2 and a molecular weight of 281.15 g/mol. Its IUPAC name is 6-bromo-1-methoxy-4-phenylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name6-bromo-1-methoxy-4-phenylcyclohexa-2,4-dien-1-ol
PubChem CID142666137
Molecular FormulaC13H13BrO2
Molecular Weight281.15 g/mol
Exact Mass280.01
IUPAC Name6-bromo-1-methoxy-4-phenylcyclohexa-2,4-dien-1-ol
SMILESCOC1(O)C=CC(c2ccccc2)=CC1Br
InChIInChI=1S/C13H13BrO2/c1-16-13(15)8-7-11(9-12(13)14)10-5-3-2-4-6-10/h2-9,12,15H,1H3
InChIKeyTWIPOSATOSAPIQ-UHFFFAOYSA-N
XLogP2.74
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-methoxy-4-phenylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 6-bromo-1-methoxy-4-phenylcyclohexa-2,4-dien-1-ol (CID 142666137) is 6-bromo-1-methoxy-4-phenylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 6-bromo-1-methoxy-4-phenylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 6-bromo-1-methoxy-4-phenylcyclohexa-2,4-dien-1-ol is COC1(O)C=CC(c2ccccc2)=CC1Br.
What is the InChIKey of 6-bromo-1-methoxy-4-phenylcyclohexa-2,4-dien-1-ol?
The InChIKey is TWIPOSATOSAPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO2/c1-16-13(15)8-7-11(9-12(13)14)10-5-3-2-4-6-10/h2-9,12,15H,1H3.
What are the key properties of 6-bromo-1-methoxy-4-phenylcyclohexa-2,4-dien-1-ol?
6-bromo-1-methoxy-4-phenylcyclohexa-2,4-dien-1-ol has a molecular weight of 281.15 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-methoxy-4-phenylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 142666137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).