1-[(5-chlorothiophen-2-yl)methyl]-2-oxocyclopentane-1-carbonitrile

C11H10ClNOS — CID 65394836

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-2-oxocyclopentane-1-carbonitrile
SMILESN#CC1(Cc2ccc(Cl)s2)CCCC1=O
InChIInChI=1S/C11H10ClNOS/c12-10-4-3-8(15-10)6-11(7-13)5-1-2-9(11)14/h3-4H,1-2,5-6H2
InChIKeyGIDUPIPUJHKQRL-UHFFFAOYSA-N
MW239.73 g/mol
LogP3.21
Rot. Bonds2

About 1-[(5-chlorothiophen-2-yl)methyl]-2-oxocyclopentane-1-carbonitrile

1-[(5-chlorothiophen-2-yl)methyl]-2-oxocyclopentane-1-carbonitrile (PubChem CID 65394836) has the molecular formula C11H10ClNOS and a molecular weight of 239.73 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-2-oxocyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-2-oxocyclopentane-1-carbonitrile
PubChem CID65394836
Molecular FormulaC11H10ClNOS
Molecular Weight239.73 g/mol
Exact Mass239.02
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-2-oxocyclopentane-1-carbonitrile
SMILESN#CC1(Cc2ccc(Cl)s2)CCCC1=O
InChIInChI=1S/C11H10ClNOS/c12-10-4-3-8(15-10)6-11(7-13)5-1-2-9(11)14/h3-4H,1-2,5-6H2
InChIKeyGIDUPIPUJHKQRL-UHFFFAOYSA-N
XLogP3.21
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.73
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-2-oxocyclopentane-1-carbonitrile?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-2-oxocyclopentane-1-carbonitrile (CID 65394836) is 1-[(5-chlorothiophen-2-yl)methyl]-2-oxocyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-2-oxocyclopentane-1-carbonitrile?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-2-oxocyclopentane-1-carbonitrile is N#CC1(Cc2ccc(Cl)s2)CCCC1=O.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-2-oxocyclopentane-1-carbonitrile?
The InChIKey is GIDUPIPUJHKQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNOS/c12-10-4-3-8(15-10)6-11(7-13)5-1-2-9(11)14/h3-4H,1-2,5-6H2.
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-2-oxocyclopentane-1-carbonitrile?
1-[(5-chlorothiophen-2-yl)methyl]-2-oxocyclopentane-1-carbonitrile has a molecular weight of 239.73 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-2-oxocyclopentane-1-carbonitrile is sourced from PubChem (CID 65394836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).