4-chloro-1-[(2-ethoxyphenyl)methyl]pyrrolidin-2-one

C13H16ClNO2 — CID 168687525

IUPAC4-chloro-1-[(2-ethoxyphenyl)methyl]pyrrolidin-2-one
SMILESCCOc1ccccc1CN1CC(Cl)CC1=O
InChIInChI=1S/C13H16ClNO2/c1-2-17-12-6-4-3-5-10(12)8-15-9-11(14)7-13(15)16/h3-6,11H,2,7-9H2,1H3
InChIKeyWXCMILISBJXTST-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.42
Rot. Bonds4

About 4-chloro-1-[(2-ethoxyphenyl)methyl]pyrrolidin-2-one

4-chloro-1-[(2-ethoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 168687525) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 4-chloro-1-[(2-ethoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-1-[(2-ethoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID168687525
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name4-chloro-1-[(2-ethoxyphenyl)methyl]pyrrolidin-2-one
SMILESCCOc1ccccc1CN1CC(Cl)CC1=O
InChIInChI=1S/C13H16ClNO2/c1-2-17-12-6-4-3-5-10(12)8-15-9-11(14)7-13(15)16/h3-6,11H,2,7-9H2,1H3
InChIKeyWXCMILISBJXTST-UHFFFAOYSA-N
XLogP2.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.42
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

1-[(2-ethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708283
1-[(2-ethoxyphenyl)methyl]-4-ethynylpyrrolidin-2-one
CID 168500560
1-[(2-bromophenyl)methyl]-4-chloropyrrolidin-2-one
CID 168688744
4-chloro-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one
CID 168688746
4-chloro-1-[1-(2-ethoxyphenyl)ethyl]pyrrolidin-2-one
CID 168686960
4-chloro-1-(1H-indol-4-ylmethyl)pyrrolidin-2-one
CID 168688806
1-[(2-ethoxy-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 16641959
4-chloro-1-(2-ethylphenyl)pyrrolidin-2-one
CID 168687542
1-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22682759
1-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 75532056
4-chloro-1-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one
CID 168688320
1-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22683234

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(2-ethoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 4-chloro-1-[(2-ethoxyphenyl)methyl]pyrrolidin-2-one (CID 168687525) is 4-chloro-1-[(2-ethoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-chloro-1-[(2-ethoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 4-chloro-1-[(2-ethoxyphenyl)methyl]pyrrolidin-2-one is CCOc1ccccc1CN1CC(Cl)CC1=O.
What is the InChIKey of 4-chloro-1-[(2-ethoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is WXCMILISBJXTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-2-17-12-6-4-3-5-10(12)8-15-9-11(14)7-13(15)16/h3-6,11H,2,7-9H2,1H3.
What are the key properties of 4-chloro-1-[(2-ethoxyphenyl)methyl]pyrrolidin-2-one?
4-chloro-1-[(2-ethoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 253.73 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(2-ethoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 168687525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).