4-(chloromethyl)-1-(cyclohexylmethyl)pyrrolidin-2-one

C12H20ClNO — CID 168508195

IUPAC4-(chloromethyl)-1-(cyclohexylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1CC1CCCCC1
InChIInChI=1S/C12H20ClNO/c13-7-11-6-12(15)14(9-11)8-10-4-2-1-3-5-10/h10-11H,1-9H2
InChIKeyBCKBYSKQMNNSMX-UHFFFAOYSA-N
MW229.75 g/mol
LogP2.65
Rot. Bonds3

About 4-(chloromethyl)-1-(cyclohexylmethyl)pyrrolidin-2-one

4-(chloromethyl)-1-(cyclohexylmethyl)pyrrolidin-2-one (PubChem CID 168508195) has the molecular formula C12H20ClNO and a molecular weight of 229.75 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(cyclohexylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-(cyclohexylmethyl)pyrrolidin-2-one
PubChem CID168508195
Molecular FormulaC12H20ClNO
Molecular Weight229.75 g/mol
Exact Mass229.12
IUPAC Name4-(chloromethyl)-1-(cyclohexylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1CC1CCCCC1
InChIInChI=1S/C12H20ClNO/c13-7-11-6-12(15)14(9-11)8-10-4-2-1-3-5-10/h10-11H,1-9H2
InChIKeyBCKBYSKQMNNSMX-UHFFFAOYSA-N
XLogP2.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.75
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-2-one
CID 168507284
4-(chloromethyl)-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one
CID 168506469
4-(chloromethyl)-1-[(1-propylpiperidin-4-yl)methyl]pyrrolidin-2-one
CID 168507094
1-(cyclohexylmethyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712043
4-(chloromethyl)-1-(2-piperidin-1-ylethyl)pyrrolidin-2-one
CID 168508249
4-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one
CID 168506636
4-(chloromethyl)-1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyrrolidin-2-one
CID 168506657
4-(chloromethyl)-1-(2,2-difluoroethyl)pyrrolidin-2-one
CID 168508177
4-(chloromethyl)-1-(3-hydroxypropyl)pyrrolidin-2-one
CID 168508234
1-(3-aminopropyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508223
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]propanenitrile
CID 168508201
4-(chloromethyl)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one
CID 168506958

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(cyclohexylmethyl)pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-(cyclohexylmethyl)pyrrolidin-2-one (CID 168508195) is 4-(chloromethyl)-1-(cyclohexylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-(cyclohexylmethyl)pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-(cyclohexylmethyl)pyrrolidin-2-one is O=C1CC(CCl)CN1CC1CCCCC1.
What is the InChIKey of 4-(chloromethyl)-1-(cyclohexylmethyl)pyrrolidin-2-one?
The InChIKey is BCKBYSKQMNNSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO/c13-7-11-6-12(15)14(9-11)8-10-4-2-1-3-5-10/h10-11H,1-9H2.
What are the key properties of 4-(chloromethyl)-1-(cyclohexylmethyl)pyrrolidin-2-one?
4-(chloromethyl)-1-(cyclohexylmethyl)pyrrolidin-2-one has a molecular weight of 229.75 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(cyclohexylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168508195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).