1-benzofuran-3-yl-(3-bromopyrrolidin-1-yl)methanone

C13H12BrNO2 — CID 80677908

IUPAC1-benzofuran-3-yl-(3-bromopyrrolidin-1-yl)methanone
SMILESO=C(c1coc2ccccc12)N1CCC(Br)C1
InChIInChI=1S/C13H12BrNO2/c14-9-5-6-15(7-9)13(16)11-8-17-12-4-2-1-3-10(11)12/h1-4,8-9H,5-7H2
InChIKeyZBUPQKIVICOGEY-UHFFFAOYSA-N
MW294.15 g/mol
LogP3.04
Rot. Bonds1

About 1-benzofuran-3-yl-(3-bromopyrrolidin-1-yl)methanone

1-benzofuran-3-yl-(3-bromopyrrolidin-1-yl)methanone (PubChem CID 80677908) has the molecular formula C13H12BrNO2 and a molecular weight of 294.15 g/mol. Its IUPAC name is 1-benzofuran-3-yl-(3-bromopyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name1-benzofuran-3-yl-(3-bromopyrrolidin-1-yl)methanone
PubChem CID80677908
Molecular FormulaC13H12BrNO2
Molecular Weight294.15 g/mol
Exact Mass293.01
IUPAC Name1-benzofuran-3-yl-(3-bromopyrrolidin-1-yl)methanone
SMILESO=C(c1coc2ccccc12)N1CCC(Br)C1
InChIInChI=1S/C13H12BrNO2/c14-9-5-6-15(7-9)13(16)11-8-17-12-4-2-1-3-10(11)12/h1-4,8-9H,5-7H2
InChIKeyZBUPQKIVICOGEY-UHFFFAOYSA-N
XLogP3.04
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 53.04
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-benzofuran-3-yl-[(3R)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]methanone
CID 124884002
(3-bromopyrrolidin-1-yl)-(2-chlorofuran-3-yl)methanone
CID 106689942
1-benzofuran-3-yl-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 171680757
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1-benzofuran-3-yl)methanone
CID 120808215
(5-bromo-2-chlorophenyl)-(3-bromopyrrolidin-1-yl)methanone
CID 80677503
1-(1-benzofuran-3-carbonyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102775843
1-(1-benzofuran-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259234
1-benzofuran-3-yl-[(3R)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]methanone
CID 129329066
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzofuran-3-yl)methanone;hydrochloride
CID 120742995
1-benzofuran-3-yl-[2-(2-pyrrolidin-1-ylpyrimidin-4-yl)morpholin-4-yl]methanone
CID 128967255
1-benzofuran-3-yl-[(2R)-2,5,5-trimethylmorpholin-4-yl]methanone
CID 97108997
1-benzofuran-3-yl-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705753

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-3-yl-(3-bromopyrrolidin-1-yl)methanone?
The IUPAC name of 1-benzofuran-3-yl-(3-bromopyrrolidin-1-yl)methanone (CID 80677908) is 1-benzofuran-3-yl-(3-bromopyrrolidin-1-yl)methanone.
What is the SMILES notation for 1-benzofuran-3-yl-(3-bromopyrrolidin-1-yl)methanone?
The canonical SMILES for 1-benzofuran-3-yl-(3-bromopyrrolidin-1-yl)methanone is O=C(c1coc2ccccc12)N1CCC(Br)C1.
What is the InChIKey of 1-benzofuran-3-yl-(3-bromopyrrolidin-1-yl)methanone?
The InChIKey is ZBUPQKIVICOGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2/c14-9-5-6-15(7-9)13(16)11-8-17-12-4-2-1-3-10(11)12/h1-4,8-9H,5-7H2.
What are the key properties of 1-benzofuran-3-yl-(3-bromopyrrolidin-1-yl)methanone?
1-benzofuran-3-yl-(3-bromopyrrolidin-1-yl)methanone has a molecular weight of 294.15 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-3-yl-(3-bromopyrrolidin-1-yl)methanone is sourced from PubChem (CID 80677908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).