3-bromo-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidin-2-one

C14H16BrNO3 — CID 63788049

IUPAC3-bromo-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidin-2-one
SMILESO=C1C(Br)CCN1CCc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H16BrNO3/c15-11-4-6-16(14(11)17)5-3-10-1-2-12-13(9-10)19-8-7-18-12/h1-2,9,11H,3-8H2
InChIKeyZVHTYDQWMXJRMN-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.00
Rot. Bonds3

About 3-bromo-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidin-2-one

3-bromo-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidin-2-one (PubChem CID 63788049) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 3-bromo-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidin-2-one
PubChem CID63788049
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name3-bromo-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidin-2-one
SMILESO=C1C(Br)CCN1CCc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H16BrNO3/c15-11-4-6-16(14(11)17)5-3-10-1-2-12-13(9-10)19-8-7-18-12/h1-2,9,11H,3-8H2
InChIKeyZVHTYDQWMXJRMN-UHFFFAOYSA-N
XLogP2.00
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-bromo-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidin-2-one?
The IUPAC name of 3-bromo-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidin-2-one (CID 63788049) is 3-bromo-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidin-2-one is O=C1C(Br)CCN1CCc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-bromo-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidin-2-one?
The InChIKey is ZVHTYDQWMXJRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c15-11-4-6-16(14(11)17)5-3-10-1-2-12-13(9-10)19-8-7-18-12/h1-2,9,11H,3-8H2.
What are the key properties of 3-bromo-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidin-2-one?
3-bromo-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidin-2-one has a molecular weight of 326.19 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 63788049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).