2-[(5-chlorothiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

C12H12ClNOS — CID 65392743

IUPAC2-[(5-chlorothiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESN#CC1(Cc2ccc(Cl)s2)CC2CCC1O2
InChIInChI=1S/C12H12ClNOS/c13-11-4-2-9(16-11)6-12(7-14)5-8-1-3-10(12)15-8/h2,4,8,10H,1,3,5-6H2
InChIKeyNOALYBAYACIUHD-UHFFFAOYSA-N
MW253.75 g/mol
LogP3.41
Rot. Bonds2

About 2-[(5-chlorothiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

2-[(5-chlorothiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 65392743) has the molecular formula C12H12ClNOS and a molecular weight of 253.75 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID65392743
Molecular FormulaC12H12ClNOS
Molecular Weight253.75 g/mol
Exact Mass253.03
IUPAC Name2-[(5-chlorothiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESN#CC1(Cc2ccc(Cl)s2)CC2CCC1O2
InChIInChI=1S/C12H12ClNOS/c13-11-4-2-9(16-11)6-12(7-14)5-8-1-3-10(12)15-8/h2,4,8,10H,1,3,5-6H2
InChIKeyNOALYBAYACIUHD-UHFFFAOYSA-N
XLogP3.41
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.75
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (CID 65392743) is 2-[(5-chlorothiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is N#CC1(Cc2ccc(Cl)s2)CC2CCC1O2.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is NOALYBAYACIUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNOS/c13-11-4-2-9(16-11)6-12(7-14)5-8-1-3-10(12)15-8/h2,4,8,10H,1,3,5-6H2.
What are the key properties of 2-[(5-chlorothiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
2-[(5-chlorothiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 253.75 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 65392743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).