3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzonitrile

C13H13ClN2O — CID 168507806

IUPAC3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1N1CC(CCl)CC1=O
InChIInChI=1S/C13H13ClN2O/c1-9-2-3-10(7-15)4-12(9)16-8-11(6-14)5-13(16)17/h2-4,11H,5-6,8H2,1H3
InChIKeyAGIKTRWTRAYTLI-UHFFFAOYSA-N
MW248.71 g/mol
LogP2.46
Rot. Bonds2

About 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzonitrile

3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzonitrile (PubChem CID 168507806) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzonitrile
PubChem CID168507806
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1N1CC(CCl)CC1=O
InChIInChI=1S/C13H13ClN2O/c1-9-2-3-10(7-15)4-12(9)16-8-11(6-14)5-13(16)17/h2-4,11H,5-6,8H2,1H3
InChIKeyAGIKTRWTRAYTLI-UHFFFAOYSA-N
XLogP2.46
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 52.46
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

3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
CID 168508728
4-(chloromethyl)-1-(5-methoxy-2-methylphenyl)pyrrolidin-2-one
CID 168507830
4-(chloromethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one
CID 168507831
1-(5-cyano-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717724
3,5-dichloro-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzonitrile
CID 168508590
4-chloro-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile
CID 168671407
4-(chloromethyl)-1-(2-iodo-5-methylphenyl)pyrrolidin-2-one
CID 168507760
3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzonitrile
CID 168663652
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzonitrile
CID 168507477
3-ethyl-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile
CID 168669889
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carbonitrile
CID 168507918
1-(6-bromo-4-methyl-3-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507917

Frequently Asked Questions

What is the IUPAC name of 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzonitrile?
The IUPAC name of 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzonitrile (CID 168507806) is 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzonitrile.
What is the SMILES notation for 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzonitrile?
The canonical SMILES for 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzonitrile is Cc1ccc(C#N)cc1N1CC(CCl)CC1=O.
What is the InChIKey of 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzonitrile?
The InChIKey is AGIKTRWTRAYTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-9-2-3-10(7-15)4-12(9)16-8-11(6-14)5-13(16)17/h2-4,11H,5-6,8H2,1H3.
What are the key properties of 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzonitrile?
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzonitrile has a molecular weight of 248.71 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzonitrile is sourced from PubChem (CID 168507806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).