4-(4-methylphenyl)-1λ3-iodacyclohexa-1,3,5-triene

C12H11I — CID 163850423

IUPAC4-(4-methylphenyl)-1λ3-iodacyclohexa-1,3,5-triene
SMILESCc1ccc(C2=CC=IC=C2)cc1
InChIInChI=1S/C12H11I/c1-10-2-4-11(5-3-10)12-6-8-13-9-7-12/h2-9H,1H3
InChIKeyOTXAROVHEWDLPP-UHFFFAOYSA-N
MW282.12 g/mol
LogP3.68
Rot. Bonds1

About 4-(4-methylphenyl)-1λ3-iodacyclohexa-1,3,5-triene

4-(4-methylphenyl)-1λ3-iodacyclohexa-1,3,5-triene (PubChem CID 163850423) has the molecular formula C12H11I and a molecular weight of 282.12 g/mol. Its IUPAC name is 4-(4-methylphenyl)-1λ3-iodacyclohexa-1,3,5-triene.

Molecular Properties

Compound Name4-(4-methylphenyl)-1λ3-iodacyclohexa-1,3,5-triene
PubChem CID163850423
Molecular FormulaC12H11I
Molecular Weight282.12 g/mol
Exact Mass281.99
IUPAC Name4-(4-methylphenyl)-1λ3-iodacyclohexa-1,3,5-triene
SMILESCc1ccc(C2=CC=IC=C2)cc1
InChIInChI=1S/C12H11I/c1-10-2-4-11(5-3-10)12-6-8-13-9-7-12/h2-9H,1H3
InChIKeyOTXAROVHEWDLPP-UHFFFAOYSA-N
XLogP3.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.12
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-5-(4-methylphenyl)-3,4-diphenyl-1H-pyrrole
CID 145108250
1-methyl-4-(4-methylphenyl)cyclohepta-1,3,5-triene
CID 123336258
7-methyl-3-(4-methylphenyl)cyclohepta-1,3,5-triene
CID 142063808
platinum;1,4-xylene
CID 173034643
cobalt;bis(1,4-xylene)
CID 67859603
methane;pentakis(1,4-xylene)
CID 160760083
benzene;bis(1,4-xylene)
CID 159472747
potassium;hydride;1,4-xylene
CID 173420414
lithium;hydride;1,4-xylene
CID 173349078
1,1-difluoroethane;1,4-xylene
CID 169209229
benzene;ethane;1-methyl-4-(4-methylphenyl)benzene
CID 161197560
1,1-dichloroethane;1,4-xylene
CID 70558607

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-1λ3-iodacyclohexa-1,3,5-triene?
The IUPAC name of 4-(4-methylphenyl)-1λ3-iodacyclohexa-1,3,5-triene (CID 163850423) is 4-(4-methylphenyl)-1λ3-iodacyclohexa-1,3,5-triene.
What is the SMILES notation for 4-(4-methylphenyl)-1λ3-iodacyclohexa-1,3,5-triene?
The canonical SMILES for 4-(4-methylphenyl)-1λ3-iodacyclohexa-1,3,5-triene is Cc1ccc(C2=CC=IC=C2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-1λ3-iodacyclohexa-1,3,5-triene?
The InChIKey is OTXAROVHEWDLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11I/c1-10-2-4-11(5-3-10)12-6-8-13-9-7-12/h2-9H,1H3.
What are the key properties of 4-(4-methylphenyl)-1λ3-iodacyclohexa-1,3,5-triene?
4-(4-methylphenyl)-1λ3-iodacyclohexa-1,3,5-triene has a molecular weight of 282.12 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-1λ3-iodacyclohexa-1,3,5-triene is sourced from PubChem (CID 163850423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).