(5R)-5-iodo-6-methylcyclohexa-1,3-diene

C7H9I — CID 90128276

IUPAC(5R)-5-iodo-6-methylcyclohexa-1,3-diene
SMILESCC1C=CC=C[C@H]1I
InChIInChI=1S/C7H9I/c1-6-4-2-3-5-7(6)8/h2-7H,1H3/t6?,7-/m1/s1
InChIKeySOWPUUFIAMNFLX-COBSHVIPSA-N
MW220.05 g/mol
LogP2.55
Rot. Bonds

About (5R)-5-iodo-6-methylcyclohexa-1,3-diene

(5R)-5-iodo-6-methylcyclohexa-1,3-diene (PubChem CID 90128276) has the molecular formula C7H9I and a molecular weight of 220.05 g/mol. Its IUPAC name is (5R)-5-iodo-6-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name(5R)-5-iodo-6-methylcyclohexa-1,3-diene
PubChem CID90128276
Molecular FormulaC7H9I
Molecular Weight220.05 g/mol
Exact Mass219.97
IUPAC Name(5R)-5-iodo-6-methylcyclohexa-1,3-diene
SMILESCC1C=CC=C[C@H]1I
InChIInChI=1S/C7H9I/c1-6-4-2-3-5-7(6)8/h2-7H,1H3/t6?,7-/m1/s1
InChIKeySOWPUUFIAMNFLX-COBSHVIPSA-N
XLogP2.55
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 ≤ 52.55
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 (5R)-5-iodo-6-methylcyclohexa-1,3-diene?
The IUPAC name of (5R)-5-iodo-6-methylcyclohexa-1,3-diene (CID 90128276) is (5R)-5-iodo-6-methylcyclohexa-1,3-diene.
What is the SMILES notation for (5R)-5-iodo-6-methylcyclohexa-1,3-diene?
The canonical SMILES for (5R)-5-iodo-6-methylcyclohexa-1,3-diene is CC1C=CC=C[C@H]1I.
What is the InChIKey of (5R)-5-iodo-6-methylcyclohexa-1,3-diene?
The InChIKey is SOWPUUFIAMNFLX-COBSHVIPSA-N. The full InChI is InChI=1S/C7H9I/c1-6-4-2-3-5-7(6)8/h2-7H,1H3/t6?,7-/m1/s1.
What are the key properties of (5R)-5-iodo-6-methylcyclohexa-1,3-diene?
(5R)-5-iodo-6-methylcyclohexa-1,3-diene has a molecular weight of 220.05 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-iodo-6-methylcyclohexa-1,3-diene is sourced from PubChem (CID 90128276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).