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

C12H19NO2 — CID 65393980

IUPAC2-(3-ethoxypropyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESCCOCCCC1(C#N)CC2CCC1O2
InChIInChI=1S/C12H19NO2/c1-2-14-7-3-6-12(9-13)8-10-4-5-11(12)15-10/h10-11H,2-8H2,1H3
InChIKeyYMPSUZYYPWBDBQ-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.26
Rot. Bonds5

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

2-(3-ethoxypropyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 65393980) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 2-(3-ethoxypropyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-(3-ethoxypropyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID65393980
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name2-(3-ethoxypropyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESCCOCCCC1(C#N)CC2CCC1O2
InChIInChI=1S/C12H19NO2/c1-2-14-7-3-6-12(9-13)8-10-4-5-11(12)15-10/h10-11H,2-8H2,1H3
InChIKeyYMPSUZYYPWBDBQ-UHFFFAOYSA-N
XLogP2.26
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.26
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-ethoxypropyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of 2-(3-ethoxypropyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (CID 65393980) is 2-(3-ethoxypropyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for 2-(3-ethoxypropyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for 2-(3-ethoxypropyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is CCOCCCC1(C#N)CC2CCC1O2.
What is the InChIKey of 2-(3-ethoxypropyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is YMPSUZYYPWBDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-2-14-7-3-6-12(9-13)8-10-4-5-11(12)15-10/h10-11H,2-8H2,1H3.
What are the key properties of 2-(3-ethoxypropyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
2-(3-ethoxypropyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 209.29 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 65393980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).