cumene;methane;molecular iodine

C12H24I2 — CID 161218326

IUPACcumene;methane;molecular iodine
SMILESC.C.C.CC(C)c1ccccc1.II
InChIInChI=1S/C9H12.3CH4.I2/c1-8(2)9-6-4-3-5-7-9;;;;1-2/h3-8H,1-2H3;3*1H4;
InChIKeyUXEBBSGVCFTFDK-UHFFFAOYSA-N
MW422.13 g/mol
LogP6.49
Rot. Bonds1

About cumene;methane;molecular iodine

cumene;methane;molecular iodine (PubChem CID 161218326) has the molecular formula C12H24I2 and a molecular weight of 422.13 g/mol. Its IUPAC name is cumene;methane;molecular iodine.

Molecular Properties

Compound Namecumene;methane;molecular iodine
PubChem CID161218326
Molecular FormulaC12H24I2
Molecular Weight422.13 g/mol
Exact Mass422.00
IUPAC Namecumene;methane;molecular iodine
SMILESC.C.C.CC(C)c1ccccc1.II
InChIInChI=1S/C9H12.3CH4.I2/c1-8(2)9-6-4-3-5-7-9;;;;1-2/h3-8H,1-2H3;3*1H4;
InChIKeyUXEBBSGVCFTFDK-UHFFFAOYSA-N
XLogP6.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.13
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cumene;methane;molecular iodine?
The IUPAC name of cumene;methane;molecular iodine (CID 161218326) is cumene;methane;molecular iodine.
What is the SMILES notation for cumene;methane;molecular iodine?
The canonical SMILES for cumene;methane;molecular iodine is C.C.C.CC(C)c1ccccc1.II.
What is the InChIKey of cumene;methane;molecular iodine?
The InChIKey is UXEBBSGVCFTFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.3CH4.I2/c1-8(2)9-6-4-3-5-7-9;;;;1-2/h3-8H,1-2H3;3*1H4;.
What are the key properties of cumene;methane;molecular iodine?
cumene;methane;molecular iodine has a molecular weight of 422.13 g/mol, XLogP of 6.49, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;methane;molecular iodine is sourced from PubChem (CID 161218326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).