2-[(5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxymethyl]benzonitrile

C18H22INO2 — CID 172571435

IUPAC2-[(5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxymethyl]benzonitrile
SMILESCC(C)C12CC(OCc3ccccc3C#N)C(C)(CC1I)O2
InChIInChI=1S/C18H22INO2/c1-12(2)18-9-16(17(3,22-18)8-15(18)19)21-11-14-7-5-4-6-13(14)10-20/h4-7,12,15-16H,8-9,11H2,1-3H3
InChIKeyLHNNXNOSPIOFNI-UHFFFAOYSA-N
MW411.28 g/mol
LogP4.22
Rot. Bonds4

About 2-[(5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxymethyl]benzonitrile

2-[(5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxymethyl]benzonitrile (PubChem CID 172571435) has the molecular formula C18H22INO2 and a molecular weight of 411.28 g/mol. Its IUPAC name is 2-[(5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxymethyl]benzonitrile.

Molecular Properties

Compound Name2-[(5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxymethyl]benzonitrile
PubChem CID172571435
Molecular FormulaC18H22INO2
Molecular Weight411.28 g/mol
Exact Mass411.07
IUPAC Name2-[(5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxymethyl]benzonitrile
SMILESCC(C)C12CC(OCc3ccccc3C#N)C(C)(CC1I)O2
InChIInChI=1S/C18H22INO2/c1-12(2)18-9-16(17(3,22-18)8-15(18)19)21-11-14-7-5-4-6-13(14)10-20/h4-7,12,15-16H,8-9,11H2,1-3H3
InChIKeyLHNNXNOSPIOFNI-UHFFFAOYSA-N
XLogP4.22
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 54.22
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 2-[(5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxymethyl]benzonitrile?
The IUPAC name of 2-[(5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxymethyl]benzonitrile (CID 172571435) is 2-[(5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxymethyl]benzonitrile.
What is the SMILES notation for 2-[(5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxymethyl]benzonitrile?
The canonical SMILES for 2-[(5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxymethyl]benzonitrile is CC(C)C12CC(OCc3ccccc3C#N)C(C)(CC1I)O2.
What is the InChIKey of 2-[(5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxymethyl]benzonitrile?
The InChIKey is LHNNXNOSPIOFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22INO2/c1-12(2)18-9-16(17(3,22-18)8-15(18)19)21-11-14-7-5-4-6-13(14)10-20/h4-7,12,15-16H,8-9,11H2,1-3H3.
What are the key properties of 2-[(5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxymethyl]benzonitrile?
2-[(5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxymethyl]benzonitrile has a molecular weight of 411.28 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxymethyl]benzonitrile is sourced from PubChem (CID 172571435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).