2-bromo-1-(4-pyrrolidin-1-ylphenyl)ethanone

C12H14BrNO — CID 3681785

IUPAC2-bromo-1-(4-pyrrolidin-1-ylphenyl)ethanone
SMILESO=C(CBr)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C12H14BrNO/c13-9-12(15)10-3-5-11(6-4-10)14-7-1-2-8-14/h3-6H,1-2,7-9H2
InChIKeyWLRIUCQUMKJOGT-UHFFFAOYSA-N
MW268.15 g/mol
LogP2.86
Rot. Bonds3

About 2-bromo-1-(4-pyrrolidin-1-ylphenyl)ethanone

2-bromo-1-(4-pyrrolidin-1-ylphenyl)ethanone (PubChem CID 3681785) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is 2-bromo-1-(4-pyrrolidin-1-ylphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(4-pyrrolidin-1-ylphenyl)ethanone
PubChem CID3681785
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name2-bromo-1-(4-pyrrolidin-1-ylphenyl)ethanone
SMILESO=C(CBr)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C12H14BrNO/c13-9-12(15)10-3-5-11(6-4-10)14-7-1-2-8-14/h3-6H,1-2,7-9H2
InChIKeyWLRIUCQUMKJOGT-UHFFFAOYSA-N
XLogP2.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 52.86
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-[4-(4-benzylpiperazin-1-yl)phenyl]-2-bromoethanone
CID 58566079
ethane;2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetic acid
CID 144811360
2-bromo-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 63680073
4-(2-bromoacetyl)benzoic acid
CID 2756836
4-pyrrolidin-1-ylbenzohydrazide;hydrochloride
CID 163230065
(4-piperidin-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 21366931
2-bromo-1-[3-(pentafluoro-λ6-sulfanyl)-5-pyrrolidin-1-ylphenyl]ethanone
CID 58137459
2-[[3-[[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethyl]iminomethyl]phenyl]methylideneamino]-1-(4-pyrrolidin-1-ylphenyl)ethanone
CID 148804189
2-pyridin-2-yl-1-(4-pyrrolidin-1-ylphenyl)ethanone
CID 10611815
amino 4-pyrrolidin-1-ylbenzoate
CID 23055620
4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)butan-1-one
CID 174252989
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-pyrrolidin-1-ylphenyl)ethanone?
The IUPAC name of 2-bromo-1-(4-pyrrolidin-1-ylphenyl)ethanone (CID 3681785) is 2-bromo-1-(4-pyrrolidin-1-ylphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(4-pyrrolidin-1-ylphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(4-pyrrolidin-1-ylphenyl)ethanone is O=C(CBr)c1ccc(N2CCCC2)cc1.
What is the InChIKey of 2-bromo-1-(4-pyrrolidin-1-ylphenyl)ethanone?
The InChIKey is WLRIUCQUMKJOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO/c13-9-12(15)10-3-5-11(6-4-10)14-7-1-2-8-14/h3-6H,1-2,7-9H2.
What are the key properties of 2-bromo-1-(4-pyrrolidin-1-ylphenyl)ethanone?
2-bromo-1-(4-pyrrolidin-1-ylphenyl)ethanone has a molecular weight of 268.15 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-pyrrolidin-1-ylphenyl)ethanone is sourced from PubChem (CID 3681785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).