5-ethyl-2-iodo-5-methylcyclohexa-1,3-diene

C9H13I — CID 70999362

IUPAC5-ethyl-2-iodo-5-methylcyclohexa-1,3-diene
SMILESCCC1(C)C=CC(I)=CC1
InChIInChI=1S/C9H13I/c1-3-9(2)6-4-8(10)5-7-9/h4-6H,3,7H2,1-2H3
InChIKeyFITMGBXAPYVDEO-UHFFFAOYSA-N
MW248.11 g/mol
LogP3.68
Rot. Bonds1

About 5-ethyl-2-iodo-5-methylcyclohexa-1,3-diene

5-ethyl-2-iodo-5-methylcyclohexa-1,3-diene (PubChem CID 70999362) has the molecular formula C9H13I and a molecular weight of 248.11 g/mol. Its IUPAC name is 5-ethyl-2-iodo-5-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-ethyl-2-iodo-5-methylcyclohexa-1,3-diene
PubChem CID70999362
Molecular FormulaC9H13I
Molecular Weight248.11 g/mol
Exact Mass248.01
IUPAC Name5-ethyl-2-iodo-5-methylcyclohexa-1,3-diene
SMILESCCC1(C)C=CC(I)=CC1
InChIInChI=1S/C9H13I/c1-3-9(2)6-4-8(10)5-7-9/h4-6H,3,7H2,1-2H3
InChIKeyFITMGBXAPYVDEO-UHFFFAOYSA-N
XLogP3.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.11
LogP ≤ 53.68
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 5-ethyl-2-iodo-5-methylcyclohexa-1,3-diene?
The IUPAC name of 5-ethyl-2-iodo-5-methylcyclohexa-1,3-diene (CID 70999362) is 5-ethyl-2-iodo-5-methylcyclohexa-1,3-diene.
What is the SMILES notation for 5-ethyl-2-iodo-5-methylcyclohexa-1,3-diene?
The canonical SMILES for 5-ethyl-2-iodo-5-methylcyclohexa-1,3-diene is CCC1(C)C=CC(I)=CC1.
What is the InChIKey of 5-ethyl-2-iodo-5-methylcyclohexa-1,3-diene?
The InChIKey is FITMGBXAPYVDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13I/c1-3-9(2)6-4-8(10)5-7-9/h4-6H,3,7H2,1-2H3.
What are the key properties of 5-ethyl-2-iodo-5-methylcyclohexa-1,3-diene?
5-ethyl-2-iodo-5-methylcyclohexa-1,3-diene has a molecular weight of 248.11 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-iodo-5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 70999362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).