4-(chloromethyl)-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one

C12H20ClNO2 — CID 168506469

IUPAC4-(chloromethyl)-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1CC1CCCCC1O
InChIInChI=1S/C12H20ClNO2/c13-6-9-5-12(16)14(7-9)8-10-3-1-2-4-11(10)15/h9-11,15H,1-8H2
InChIKeyXIRAPERWWGSKHO-UHFFFAOYSA-N
MW245.75 g/mol
LogP1.62
Rot. Bonds3

About 4-(chloromethyl)-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one

4-(chloromethyl)-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one (PubChem CID 168506469) has the molecular formula C12H20ClNO2 and a molecular weight of 245.75 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one
PubChem CID168506469
Molecular FormulaC12H20ClNO2
Molecular Weight245.75 g/mol
Exact Mass245.12
IUPAC Name4-(chloromethyl)-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1CC1CCCCC1O
InChIInChI=1S/C12H20ClNO2/c13-6-9-5-12(16)14(7-9)8-10-3-1-2-4-11(10)15/h9-11,15H,1-8H2
InChIKeyXIRAPERWWGSKHO-UHFFFAOYSA-N
XLogP1.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one
CID 168658714
4-chloro-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one
CID 168686789
4-(chloromethyl)-1-(cyclohexylmethyl)pyrrolidin-2-one
CID 168508195
4-(chloromethyl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-2-one
CID 168507284
4-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one
CID 168506636
4-(chloromethyl)-1-(3-hydroxypropyl)pyrrolidin-2-one
CID 168508234
4-(chloromethyl)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one
CID 168506958
4-(chloromethyl)-1-[(1-propylpiperidin-4-yl)methyl]pyrrolidin-2-one
CID 168507094
4-(chloromethyl)-1-(2,2-difluoroethyl)pyrrolidin-2-one
CID 168508177
3-amino-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one
CID 64912759
4-(chloromethyl)-1-(2-piperidin-1-ylethyl)pyrrolidin-2-one
CID 168508249
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]propanenitrile
CID 168508201

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one (CID 168506469) is 4-(chloromethyl)-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one is O=C1CC(CCl)CN1CC1CCCCC1O.
What is the InChIKey of 4-(chloromethyl)-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one?
The InChIKey is XIRAPERWWGSKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO2/c13-6-9-5-12(16)14(7-9)8-10-3-1-2-4-11(10)15/h9-11,15H,1-8H2.
What are the key properties of 4-(chloromethyl)-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one?
4-(chloromethyl)-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one has a molecular weight of 245.75 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 168506469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).