2,5-diiodo-5-methylcyclohexa-1,3-diene

C7H8I2 — CID 66643293

IUPAC2,5-diiodo-5-methylcyclohexa-1,3-diene
SMILESCC1(I)C=CC(I)=CC1
InChIInChI=1S/C7H8I2/c1-7(9)4-2-6(8)3-5-7/h2-4H,5H2,1H3
InChIKeyKCUSDLHJLRGFAK-UHFFFAOYSA-N
MW345.95 g/mol
LogP3.46
Rot. Bonds

About 2,5-diiodo-5-methylcyclohexa-1,3-diene

2,5-diiodo-5-methylcyclohexa-1,3-diene (PubChem CID 66643293) has the molecular formula C7H8I2 and a molecular weight of 345.95 g/mol. Its IUPAC name is 2,5-diiodo-5-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2,5-diiodo-5-methylcyclohexa-1,3-diene
PubChem CID66643293
Molecular FormulaC7H8I2
Molecular Weight345.95 g/mol
Exact Mass345.87
IUPAC Name2,5-diiodo-5-methylcyclohexa-1,3-diene
SMILESCC1(I)C=CC(I)=CC1
InChIInChI=1S/C7H8I2/c1-7(9)4-2-6(8)3-5-7/h2-4H,5H2,1H3
InChIKeyKCUSDLHJLRGFAK-UHFFFAOYSA-N
XLogP3.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.95
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-diiodo-5-methylcyclohexa-1,3-diene?
The IUPAC name of 2,5-diiodo-5-methylcyclohexa-1,3-diene (CID 66643293) is 2,5-diiodo-5-methylcyclohexa-1,3-diene.
What is the SMILES notation for 2,5-diiodo-5-methylcyclohexa-1,3-diene?
The canonical SMILES for 2,5-diiodo-5-methylcyclohexa-1,3-diene is CC1(I)C=CC(I)=CC1.
What is the InChIKey of 2,5-diiodo-5-methylcyclohexa-1,3-diene?
The InChIKey is KCUSDLHJLRGFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8I2/c1-7(9)4-2-6(8)3-5-7/h2-4H,5H2,1H3.
What are the key properties of 2,5-diiodo-5-methylcyclohexa-1,3-diene?
2,5-diiodo-5-methylcyclohexa-1,3-diene has a molecular weight of 345.95 g/mol, XLogP of 3.46, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diiodo-5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 66643293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).