1-iodo-2-methylcyclohexa-1,3-diene

C7H9I — CID 527550

IUPAC1-iodo-2-methylcyclohexa-1,3-diene
SMILESCC1=C(I)CCC=C1
InChIInChI=1S/C7H9I/c1-6-4-2-3-5-7(6)8/h2,4H,3,5H2,1H3
InChIKeyOZCOTBQVFRIKGP-UHFFFAOYSA-N
MW220.05 g/mol
LogP3.05
Rot. Bonds

About 1-iodo-2-methylcyclohexa-1,3-diene

1-iodo-2-methylcyclohexa-1,3-diene (PubChem CID 527550) has the molecular formula C7H9I and a molecular weight of 220.05 g/mol. Its IUPAC name is 1-iodo-2-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-iodo-2-methylcyclohexa-1,3-diene
PubChem CID527550
Molecular FormulaC7H9I
Molecular Weight220.05 g/mol
Exact Mass219.97
IUPAC Name1-iodo-2-methylcyclohexa-1,3-diene
SMILESCC1=C(I)CCC=C1
InChIInChI=1S/C7H9I/c1-6-4-2-3-5-7(6)8/h2,4H,3,5H2,1H3
InChIKeyOZCOTBQVFRIKGP-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
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 1-iodo-2-methylcyclohexa-1,3-diene?
The IUPAC name of 1-iodo-2-methylcyclohexa-1,3-diene (CID 527550) is 1-iodo-2-methylcyclohexa-1,3-diene.
What is the SMILES notation for 1-iodo-2-methylcyclohexa-1,3-diene?
The canonical SMILES for 1-iodo-2-methylcyclohexa-1,3-diene is CC1=C(I)CCC=C1.
What is the InChIKey of 1-iodo-2-methylcyclohexa-1,3-diene?
The InChIKey is OZCOTBQVFRIKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9I/c1-6-4-2-3-5-7(6)8/h2,4H,3,5H2,1H3.
What are the key properties of 1-iodo-2-methylcyclohexa-1,3-diene?
1-iodo-2-methylcyclohexa-1,3-diene has a molecular weight of 220.05 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2-methylcyclohexa-1,3-diene is sourced from PubChem (CID 527550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).