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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Related Compounds

4-(Thiophen-2-yl)oxane-4-carbonitrile
CID 62500696
8-Cyano-8-(thiophen-2-yl)-1,4-dioxaspiro[4.5]decane
CID 12595544
4-(3-Methylthiophen-2-yl)oxane-4-carbonitrile
CID 18786352
5-(2,3-Dimethylbutan-2-yloxy)-2-propan-2-yl-2-thiophen-2-ylpentanenitrile
CID 91607639
5-Ethoxy-2-propan-2-yl-2-thiophen-2-ylpentanenitrile
CID 145860303
2-Hydroxy-6-thiophen-2-ylcyclohexane-1,1-dicarbonitrile
CID 171475664
4-Methylidene-3-(thiophen-2-ylmethyl)oxolane-3-carbonitrile
CID 16756119
6-Cyano-7-methyl-6-thiophen-2-yloctan-3-olate
CID 22393586
2-Thiophen-2-yl-7-oxaspiro[3.5]nonane-2-carbonitrile
CID 65006008
[2-(2-Thiophen-2-ylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine
CID 65392610
2-[(5-Chlorothiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 65392743
2-[(5-Ethylthiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 65392745

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).