4-(bromomethyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-2-one

C14H16BrNO2 — CID 168505067

IUPAC4-(bromomethyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1Cc1ccc2c(c1)CCO2
InChIInChI=1S/C14H16BrNO2/c15-7-11-6-14(17)16(9-11)8-10-1-2-13-12(5-10)3-4-18-13/h1-2,5,11H,3-4,6-9H2
InChIKeyBJLJYTSVKFDMSJ-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.36
Rot. Bonds3

About 4-(bromomethyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-2-one

4-(bromomethyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-2-one (PubChem CID 168505067) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-2-one
PubChem CID168505067
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name4-(bromomethyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1Cc1ccc2c(c1)CCO2
InChIInChI=1S/C14H16BrNO2/c15-7-11-6-14(17)16(9-11)8-10-1-2-13-12(5-10)3-4-18-13/h1-2,5,11H,3-4,6-9H2
InChIKeyBJLJYTSVKFDMSJ-UHFFFAOYSA-N
XLogP2.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.36
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-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-ethynylpyrrolidin-2-one
CID 168501746
4-(aminomethyl)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-2-one
CID 83552164
1-[(4-bromo-3-chlorophenyl)methyl]-4-(bromomethyl)pyrrolidin-2-one
CID 168505063
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663160
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)azetidin-3-amine
CID 65244917
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-sulfanylpyrrolidin-2-one
CID 168709473
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712077
4-(bromomethyl)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-one
CID 168505091
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,2-thiazol-3-one
CID 15987387
4-(bromomethyl)-1-[2-(3,4-dichlorophenyl)ethyl]pyrrolidin-2-one
CID 168504956
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 65062998
2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 7130264

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-2-one (CID 168505067) is 4-(bromomethyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-2-one is O=C1CC(CBr)CN1Cc1ccc2c(c1)CCO2.
What is the InChIKey of 4-(bromomethyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-2-one?
The InChIKey is BJLJYTSVKFDMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c15-7-11-6-14(17)16(9-11)8-10-1-2-13-12(5-10)3-4-18-13/h1-2,5,11H,3-4,6-9H2.
What are the key properties of 4-(bromomethyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-2-one?
4-(bromomethyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-2-one has a molecular weight of 310.19 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168505067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).