5-bromo-1-(hydroxymethyl)-3-iodo-4-phenylcyclohexa-2,4-dien-1-ol

C13H12BrIO2 — CID 67678619

IUPAC5-bromo-1-(hydroxymethyl)-3-iodo-4-phenylcyclohexa-2,4-dien-1-ol
SMILESOCC1(O)C=C(I)C(c2ccccc2)=C(Br)C1
InChIInChI=1S/C13H12BrIO2/c14-10-6-13(17,8-16)7-11(15)12(10)9-4-2-1-3-5-9/h1-5,7,16-17H,6,8H2
InChIKeyMCOMSXHJRYRLKP-UHFFFAOYSA-N
MW407.05 g/mol
LogP3.24
Rot. Bonds2

About 5-bromo-1-(hydroxymethyl)-3-iodo-4-phenylcyclohexa-2,4-dien-1-ol

5-bromo-1-(hydroxymethyl)-3-iodo-4-phenylcyclohexa-2,4-dien-1-ol (PubChem CID 67678619) has the molecular formula C13H12BrIO2 and a molecular weight of 407.05 g/mol. Its IUPAC name is 5-bromo-1-(hydroxymethyl)-3-iodo-4-phenylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name5-bromo-1-(hydroxymethyl)-3-iodo-4-phenylcyclohexa-2,4-dien-1-ol
PubChem CID67678619
Molecular FormulaC13H12BrIO2
Molecular Weight407.05 g/mol
Exact Mass405.91
IUPAC Name5-bromo-1-(hydroxymethyl)-3-iodo-4-phenylcyclohexa-2,4-dien-1-ol
SMILESOCC1(O)C=C(I)C(c2ccccc2)=C(Br)C1
InChIInChI=1S/C13H12BrIO2/c14-10-6-13(17,8-16)7-11(15)12(10)9-4-2-1-3-5-9/h1-5,7,16-17H,6,8H2
InChIKeyMCOMSXHJRYRLKP-UHFFFAOYSA-N
XLogP3.24
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.05
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(hydroxymethyl)-3-iodo-4-phenylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 5-bromo-1-(hydroxymethyl)-3-iodo-4-phenylcyclohexa-2,4-dien-1-ol (CID 67678619) is 5-bromo-1-(hydroxymethyl)-3-iodo-4-phenylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 5-bromo-1-(hydroxymethyl)-3-iodo-4-phenylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 5-bromo-1-(hydroxymethyl)-3-iodo-4-phenylcyclohexa-2,4-dien-1-ol is OCC1(O)C=C(I)C(c2ccccc2)=C(Br)C1.
What is the InChIKey of 5-bromo-1-(hydroxymethyl)-3-iodo-4-phenylcyclohexa-2,4-dien-1-ol?
The InChIKey is MCOMSXHJRYRLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrIO2/c14-10-6-13(17,8-16)7-11(15)12(10)9-4-2-1-3-5-9/h1-5,7,16-17H,6,8H2.
What are the key properties of 5-bromo-1-(hydroxymethyl)-3-iodo-4-phenylcyclohexa-2,4-dien-1-ol?
5-bromo-1-(hydroxymethyl)-3-iodo-4-phenylcyclohexa-2,4-dien-1-ol has a molecular weight of 407.05 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(hydroxymethyl)-3-iodo-4-phenylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 67678619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).