3,5-dichloro-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzonitrile

C12H9Cl3N2O — CID 168508590

IUPAC3,5-dichloro-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzonitrile
SMILESN#Cc1cc(Cl)c(N2CC(CCl)CC2=O)c(Cl)c1
InChIInChI=1S/C12H9Cl3N2O/c13-4-8-3-11(18)17(6-8)12-9(14)1-7(5-16)2-10(12)15/h1-2,8H,3-4,6H2
InChIKeyZSABLECYLFUYEI-UHFFFAOYSA-N
MW303.58 g/mol
LogP3.46
Rot. Bonds2

About 3,5-dichloro-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzonitrile

3,5-dichloro-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzonitrile (PubChem CID 168508590) has the molecular formula C12H9Cl3N2O and a molecular weight of 303.58 g/mol. Its IUPAC name is 3,5-dichloro-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3,5-dichloro-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzonitrile
PubChem CID168508590
Molecular FormulaC12H9Cl3N2O
Molecular Weight303.58 g/mol
Exact Mass301.98
IUPAC Name3,5-dichloro-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzonitrile
SMILESN#Cc1cc(Cl)c(N2CC(CCl)CC2=O)c(Cl)c1
InChIInChI=1S/C12H9Cl3N2O/c13-4-8-3-11(18)17(6-8)12-9(14)1-7(5-16)2-10(12)15/h1-2,8H,3-4,6H2
InChIKeyZSABLECYLFUYEI-UHFFFAOYSA-N
XLogP3.46
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.58
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-amino-2-oxopyrrolidin-1-yl)-3,5-dichlorobenzonitrile
CID 168700407
4-(chloromethyl)-1-(2,6-dichloro-4-fluorophenyl)pyrrolidin-2-one
CID 168508594
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzonitrile
CID 168507806
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
CID 168508728
3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzonitrile
CID 168663652
1-(2-bromo-6-chloro-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508593
4-chloro-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile
CID 168671407
4-(chloromethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one
CID 168508820
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carbonitrile
CID 168507918
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1-benzofuran-2-carbonitrile
CID 168509213
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzonitrile
CID 168507477
1-(2-amino-4-chloro-5-methylphenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507706

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 3,5-dichloro-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzonitrile (CID 168508590) is 3,5-dichloro-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 3,5-dichloro-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 3,5-dichloro-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzonitrile is N#Cc1cc(Cl)c(N2CC(CCl)CC2=O)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzonitrile?
The InChIKey is ZSABLECYLFUYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl3N2O/c13-4-8-3-11(18)17(6-8)12-9(14)1-7(5-16)2-10(12)15/h1-2,8H,3-4,6H2.
What are the key properties of 3,5-dichloro-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzonitrile?
3,5-dichloro-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzonitrile has a molecular weight of 303.58 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 168508590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).