1-[[2-(chloromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one

C13H16ClNO — CID 19385519

IUPAC1-[[2-(chloromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one
SMILESCC1CCC(=O)N1Cc1ccccc1CCl
InChIInChI=1S/C13H16ClNO/c1-10-6-7-13(16)15(10)9-12-5-3-2-4-11(12)8-14/h2-5,10H,6-9H2,1H3
InChIKeyRBJSYMLPAOMSAV-UHFFFAOYSA-N
MW237.73 g/mol
LogP2.94
Rot. Bonds3

About 1-[[2-(chloromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one

1-[[2-(chloromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one (PubChem CID 19385519) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 1-[[2-(chloromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[[2-(chloromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one
PubChem CID19385519
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name1-[[2-(chloromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one
SMILESCC1CCC(=O)N1Cc1ccccc1CCl
InChIInChI=1S/C13H16ClNO/c1-10-6-7-13(16)15(10)9-12-5-3-2-4-11(12)8-14/h2-5,10H,6-9H2,1H3
InChIKeyRBJSYMLPAOMSAV-UHFFFAOYSA-N
XLogP2.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(chloromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one?
The IUPAC name of 1-[[2-(chloromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one (CID 19385519) is 1-[[2-(chloromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one.
What is the SMILES notation for 1-[[2-(chloromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one?
The canonical SMILES for 1-[[2-(chloromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one is CC1CCC(=O)N1Cc1ccccc1CCl.
What is the InChIKey of 1-[[2-(chloromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one?
The InChIKey is RBJSYMLPAOMSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-10-6-7-13(16)15(10)9-12-5-3-2-4-11(12)8-14/h2-5,10H,6-9H2,1H3.
What are the key properties of 1-[[2-(chloromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one?
1-[[2-(chloromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one has a molecular weight of 237.73 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(chloromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one is sourced from PubChem (CID 19385519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).