2-(3-methoxypropyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

C11H17NO2 — CID 65394818

IUPAC2-(3-methoxypropyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESCOCCCC1(C#N)CC2CCC1O2
InChIInChI=1S/C11H17NO2/c1-13-6-2-5-11(8-12)7-9-3-4-10(11)14-9/h9-10H,2-7H2,1H3
InChIKeyAEZCCFZASUHUSD-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.87
Rot. Bonds4

About 2-(3-methoxypropyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

2-(3-methoxypropyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 65394818) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-(3-methoxypropyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID65394818
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name2-(3-methoxypropyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESCOCCCC1(C#N)CC2CCC1O2
InChIInChI=1S/C11H17NO2/c1-13-6-2-5-11(8-12)7-9-3-4-10(11)14-9/h9-10H,2-7H2,1H3
InChIKeyAEZCCFZASUHUSD-UHFFFAOYSA-N
XLogP1.87
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of 2-(3-methoxypropyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (CID 65394818) is 2-(3-methoxypropyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for 2-(3-methoxypropyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for 2-(3-methoxypropyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is COCCCC1(C#N)CC2CCC1O2.
What is the InChIKey of 2-(3-methoxypropyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is AEZCCFZASUHUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-13-6-2-5-11(8-12)7-9-3-4-10(11)14-9/h9-10H,2-7H2,1H3.
What are the key properties of 2-(3-methoxypropyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
2-(3-methoxypropyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 195.26 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 65394818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).