4-[2-(4-iodo-4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]morpholine

C13H20INO2 — CID 71170410

IUPAC4-[2-(4-iodo-4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]morpholine
SMILESCC1(I)C=CC(OCCN2CCOCC2)=CC1
InChIInChI=1S/C13H20INO2/c1-13(14)4-2-12(3-5-13)17-11-8-15-6-9-16-10-7-15/h2-4H,5-11H2,1H3
InChIKeyXWWMNTPARZBFTA-UHFFFAOYSA-N
MW349.21 g/mol
LogP2.37
Rot. Bonds4

About 4-[2-(4-iodo-4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]morpholine

4-[2-(4-iodo-4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]morpholine (PubChem CID 71170410) has the molecular formula C13H20INO2 and a molecular weight of 349.21 g/mol. Its IUPAC name is 4-[2-(4-iodo-4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]morpholine.

Molecular Properties

Compound Name4-[2-(4-iodo-4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]morpholine
PubChem CID71170410
Molecular FormulaC13H20INO2
Molecular Weight349.21 g/mol
Exact Mass349.05
IUPAC Name4-[2-(4-iodo-4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]morpholine
SMILESCC1(I)C=CC(OCCN2CCOCC2)=CC1
InChIInChI=1S/C13H20INO2/c1-13(14)4-2-12(3-5-13)17-11-8-15-6-9-16-10-7-15/h2-4H,5-11H2,1H3
InChIKeyXWWMNTPARZBFTA-UHFFFAOYSA-N
XLogP2.37
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[2-(4-iodo-4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]morpholine?
The IUPAC name of 4-[2-(4-iodo-4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]morpholine (CID 71170410) is 4-[2-(4-iodo-4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]morpholine.
What is the SMILES notation for 4-[2-(4-iodo-4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]morpholine?
The canonical SMILES for 4-[2-(4-iodo-4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]morpholine is CC1(I)C=CC(OCCN2CCOCC2)=CC1.
What is the InChIKey of 4-[2-(4-iodo-4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]morpholine?
The InChIKey is XWWMNTPARZBFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20INO2/c1-13(14)4-2-12(3-5-13)17-11-8-15-6-9-16-10-7-15/h2-4H,5-11H2,1H3.
What are the key properties of 4-[2-(4-iodo-4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]morpholine?
4-[2-(4-iodo-4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]morpholine has a molecular weight of 349.21 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-iodo-4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]morpholine is sourced from PubChem (CID 71170410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).