3-iodo-1-methylcyclohexene

C7H11I — CID 86119849

IUPAC3-iodo-1-methylcyclohexene
SMILESCC1=CC(I)CCC1
InChIInChI=1S/C7H11I/c1-6-3-2-4-7(8)5-6/h5,7H,2-4H2,1H3
InChIKeyHWVIZXSHUGFWNB-UHFFFAOYSA-N
MW222.07 g/mol
LogP2.92
Rot. Bonds

About 3-iodo-1-methylcyclohexene

3-iodo-1-methylcyclohexene (PubChem CID 86119849) has the molecular formula C7H11I and a molecular weight of 222.07 g/mol. Its IUPAC name is 3-iodo-1-methylcyclohexene.

Molecular Properties

Compound Name3-iodo-1-methylcyclohexene
PubChem CID86119849
Molecular FormulaC7H11I
Molecular Weight222.07 g/mol
Exact Mass221.99
IUPAC Name3-iodo-1-methylcyclohexene
SMILESCC1=CC(I)CCC1
InChIInChI=1S/C7H11I/c1-6-3-2-4-7(8)5-6/h5,7H,2-4H2,1H3
InChIKeyHWVIZXSHUGFWNB-UHFFFAOYSA-N
XLogP2.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.07
LogP ≤ 52.92
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-1-methylcyclohexene?
The IUPAC name of 3-iodo-1-methylcyclohexene (CID 86119849) is 3-iodo-1-methylcyclohexene.
What is the SMILES notation for 3-iodo-1-methylcyclohexene?
The canonical SMILES for 3-iodo-1-methylcyclohexene is CC1=CC(I)CCC1.
What is the InChIKey of 3-iodo-1-methylcyclohexene?
The InChIKey is HWVIZXSHUGFWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11I/c1-6-3-2-4-7(8)5-6/h5,7H,2-4H2,1H3.
What are the key properties of 3-iodo-1-methylcyclohexene?
3-iodo-1-methylcyclohexene has a molecular weight of 222.07 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-methylcyclohexene is sourced from PubChem (CID 86119849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).