1,4-dicyclopropyl-2-ethyl-5,6-diiodo-3-methylbenzene

C15H18I2 — CID 139393975

IUPAC1,4-dicyclopropyl-2-ethyl-5,6-diiodo-3-methylbenzene
SMILESCCc1c(C)c(C2CC2)c(I)c(I)c1C1CC1
InChIInChI=1S/C15H18I2/c1-3-11-8(2)12(9-4-5-9)14(16)15(17)13(11)10-6-7-10/h9-10H,3-7H2,1-2H3
InChIKeyRLYKWGPPDDBEOX-UHFFFAOYSA-N
MW452.12 g/mol
LogP5.52
Rot. Bonds3

About 1,4-dicyclopropyl-2-ethyl-5,6-diiodo-3-methylbenzene

1,4-dicyclopropyl-2-ethyl-5,6-diiodo-3-methylbenzene (PubChem CID 139393975) has the molecular formula C15H18I2 and a molecular weight of 452.12 g/mol. Its IUPAC name is 1,4-dicyclopropyl-2-ethyl-5,6-diiodo-3-methylbenzene.

Molecular Properties

Compound Name1,4-dicyclopropyl-2-ethyl-5,6-diiodo-3-methylbenzene
PubChem CID139393975
Molecular FormulaC15H18I2
Molecular Weight452.12 g/mol
Exact Mass451.95
IUPAC Name1,4-dicyclopropyl-2-ethyl-5,6-diiodo-3-methylbenzene
SMILESCCc1c(C)c(C2CC2)c(I)c(I)c1C1CC1
InChIInChI=1S/C15H18I2/c1-3-11-8(2)12(9-4-5-9)14(16)15(17)13(11)10-6-7-10/h9-10H,3-7H2,1-2H3
InChIKeyRLYKWGPPDDBEOX-UHFFFAOYSA-N
XLogP5.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.12
LogP ≤ 55.52
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 1,4-dicyclopropyl-2-ethyl-5,6-diiodo-3-methylbenzene?
The IUPAC name of 1,4-dicyclopropyl-2-ethyl-5,6-diiodo-3-methylbenzene (CID 139393975) is 1,4-dicyclopropyl-2-ethyl-5,6-diiodo-3-methylbenzene.
What is the SMILES notation for 1,4-dicyclopropyl-2-ethyl-5,6-diiodo-3-methylbenzene?
The canonical SMILES for 1,4-dicyclopropyl-2-ethyl-5,6-diiodo-3-methylbenzene is CCc1c(C)c(C2CC2)c(I)c(I)c1C1CC1.
What is the InChIKey of 1,4-dicyclopropyl-2-ethyl-5,6-diiodo-3-methylbenzene?
The InChIKey is RLYKWGPPDDBEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18I2/c1-3-11-8(2)12(9-4-5-9)14(16)15(17)13(11)10-6-7-10/h9-10H,3-7H2,1-2H3.
What are the key properties of 1,4-dicyclopropyl-2-ethyl-5,6-diiodo-3-methylbenzene?
1,4-dicyclopropyl-2-ethyl-5,6-diiodo-3-methylbenzene has a molecular weight of 452.12 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dicyclopropyl-2-ethyl-5,6-diiodo-3-methylbenzene is sourced from PubChem (CID 139393975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).