4-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-2-one

C13H14ClNO3 — CID 168509517

IUPAC4-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1cccc2c1OCCO2
InChIInChI=1S/C13H14ClNO3/c14-7-9-6-12(16)15(8-9)10-2-1-3-11-13(10)18-5-4-17-11/h1-3,9H,4-8H2
InChIKeyPMWLCAKJLGZKKR-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.05
Rot. Bonds2

About 4-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-2-one

4-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-2-one (PubChem CID 168509517) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-2-one
PubChem CID168509517
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name4-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1cccc2c1OCCO2
InChIInChI=1S/C13H14ClNO3/c14-7-9-6-12(16)15(8-9)10-2-1-3-11-13(10)18-5-4-17-11/h1-3,9H,4-8H2
InChIKeyPMWLCAKJLGZKKR-UHFFFAOYSA-N
XLogP2.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168664142
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-ethenylpyrrolidin-2-one
CID 168686516
4-(chloromethyl)-1-(2-morpholin-4-ylphenyl)pyrrolidin-2-one
CID 168509079
1-(2-chloro-3-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509484
1-(2-benzylphenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509240
4-(chloromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168509216
1-(1,3-benzodioxol-4-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 82017994
4-(chloromethyl)-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one
CID 168506995
4-(chloromethyl)-1-(1-methylindazol-4-yl)pyrrolidin-2-one
CID 168508126
4-(chloromethyl)-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one
CID 168508019
1-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672184
4-(chloromethyl)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one
CID 168509083

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-2-one (CID 168509517) is 4-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-2-one is O=C1CC(CCl)CN1c1cccc2c1OCCO2.
What is the InChIKey of 4-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-2-one?
The InChIKey is PMWLCAKJLGZKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c14-7-9-6-12(16)15(8-9)10-2-1-3-11-13(10)18-5-4-17-11/h1-3,9H,4-8H2.
What are the key properties of 4-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-2-one?
4-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-2-one has a molecular weight of 267.71 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-2-one is sourced from PubChem (CID 168509517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).