2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carbonitrile

C11H11ClN2OS — CID 168507918

IUPAC2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carbonitrile
SMILESCc1cc(C#N)c(N2CC(CCl)CC2=O)s1
InChIInChI=1S/C11H11ClN2OS/c1-7-2-9(5-13)11(16-7)14-6-8(4-12)3-10(14)15/h2,8H,3-4,6H2,1H3
InChIKeyLIJDGHKHKRDSFS-UHFFFAOYSA-N
MW254.74 g/mol
LogP2.52
Rot. Bonds2

About 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carbonitrile

2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carbonitrile (PubChem CID 168507918) has the molecular formula C11H11ClN2OS and a molecular weight of 254.74 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carbonitrile
PubChem CID168507918
Molecular FormulaC11H11ClN2OS
Molecular Weight254.74 g/mol
Exact Mass254.03
IUPAC Name2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carbonitrile
SMILESCc1cc(C#N)c(N2CC(CCl)CC2=O)s1
InChIInChI=1S/C11H11ClN2OS/c1-7-2-9(5-13)11(16-7)14-6-8(4-12)3-10(14)15/h2,8H,3-4,6H2,1H3
InChIKeyLIJDGHKHKRDSFS-UHFFFAOYSA-N
XLogP2.52
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.74
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(4-amino-2-oxopyrrolidin-1-yl)-5-methylthiophene-3-carbonitrile
CID 168699885
ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate
CID 168507166
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzonitrile
CID 168507806
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzonitrile
CID 168507477
3,5-dichloro-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzonitrile
CID 168508590
4-(chloromethyl)-1-(2-chloro-4-methylpyrimidin-5-yl)pyrrolidin-2-one
CID 168507867
4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 168507027
ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethylthiophene-3-carboxylate
CID 168507167
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
CID 168508728
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1-benzofuran-2-carbonitrile
CID 168509213
1-(2-amino-4-chloro-5-methylphenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507706
4-(chloromethyl)-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one
CID 168507753

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carbonitrile?
The IUPAC name of 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carbonitrile (CID 168507918) is 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carbonitrile.
What is the SMILES notation for 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carbonitrile?
The canonical SMILES for 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carbonitrile is Cc1cc(C#N)c(N2CC(CCl)CC2=O)s1.
What is the InChIKey of 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carbonitrile?
The InChIKey is LIJDGHKHKRDSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2OS/c1-7-2-9(5-13)11(16-7)14-6-8(4-12)3-10(14)15/h2,8H,3-4,6H2,1H3.
What are the key properties of 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carbonitrile?
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carbonitrile has a molecular weight of 254.74 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carbonitrile is sourced from PubChem (CID 168507918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).