2-(thiophen-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

C12H13NOS — CID 65392739

IUPAC2-(thiophen-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESN#CC1(Cc2cccs2)CC2CCC1O2
InChIInChI=1S/C12H13NOS/c13-8-12(7-10-2-1-5-15-10)6-9-3-4-11(12)14-9/h1-2,5,9,11H,3-4,6-7H2
InChIKeyDAQNBCNQZHZDCQ-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.75
Rot. Bonds2

About 2-(thiophen-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

2-(thiophen-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 65392739) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 2-(thiophen-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-(thiophen-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID65392739
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name2-(thiophen-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESN#CC1(Cc2cccs2)CC2CCC1O2
InChIInChI=1S/C12H13NOS/c13-8-12(7-10-2-1-5-15-10)6-9-3-4-11(12)14-9/h1-2,5,9,11H,3-4,6-7H2
InChIKeyDAQNBCNQZHZDCQ-UHFFFAOYSA-N
XLogP2.75
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(thiophen-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of 2-(thiophen-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (CID 65392739) is 2-(thiophen-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for 2-(thiophen-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for 2-(thiophen-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is N#CC1(Cc2cccs2)CC2CCC1O2.
What is the InChIKey of 2-(thiophen-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is DAQNBCNQZHZDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c13-8-12(7-10-2-1-5-15-10)6-9-3-4-11(12)14-9/h1-2,5,9,11H,3-4,6-7H2.
What are the key properties of 2-(thiophen-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
2-(thiophen-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 219.31 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiophen-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 65392739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).