6-iodo-1-methylcyclohexa-1,3-diene

C7H9I — CID 527560

IUPAC6-iodo-1-methylcyclohexa-1,3-diene
SMILESCC1=CC=CCC1I
InChIInChI=1S/C7H9I/c1-6-4-2-3-5-7(6)8/h2-4,7H,5H2,1H3
InChIKeyYTOJCIZZFOUWST-UHFFFAOYSA-N
MW220.05 g/mol
LogP2.70
Rot. Bonds

About 6-iodo-1-methylcyclohexa-1,3-diene

6-iodo-1-methylcyclohexa-1,3-diene (PubChem CID 527560) has the molecular formula C7H9I and a molecular weight of 220.05 g/mol. Its IUPAC name is 6-iodo-1-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name6-iodo-1-methylcyclohexa-1,3-diene
PubChem CID527560
Molecular FormulaC7H9I
Molecular Weight220.05 g/mol
Exact Mass219.97
IUPAC Name6-iodo-1-methylcyclohexa-1,3-diene
SMILESCC1=CC=CCC1I
InChIInChI=1S/C7H9I/c1-6-4-2-3-5-7(6)8/h2-4,7H,5H2,1H3
InChIKeyYTOJCIZZFOUWST-UHFFFAOYSA-N
XLogP2.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.05
LogP ≤ 52.70
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 6-iodo-1-methylcyclohexa-1,3-diene?
The IUPAC name of 6-iodo-1-methylcyclohexa-1,3-diene (CID 527560) is 6-iodo-1-methylcyclohexa-1,3-diene.
What is the SMILES notation for 6-iodo-1-methylcyclohexa-1,3-diene?
The canonical SMILES for 6-iodo-1-methylcyclohexa-1,3-diene is CC1=CC=CCC1I.
What is the InChIKey of 6-iodo-1-methylcyclohexa-1,3-diene?
The InChIKey is YTOJCIZZFOUWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9I/c1-6-4-2-3-5-7(6)8/h2-4,7H,5H2,1H3.
What are the key properties of 6-iodo-1-methylcyclohexa-1,3-diene?
6-iodo-1-methylcyclohexa-1,3-diene has a molecular weight of 220.05 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-1-methylcyclohexa-1,3-diene is sourced from PubChem (CID 527560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).