3-(4-bromophenyl)-3-cyclobutyl-1-(1-oxidopyridin-1-ium-3-yl)propan-1-one

C18H18BrNO2 — CID 66669081

IUPAC3-(4-bromophenyl)-3-cyclobutyl-1-(1-oxidopyridin-1-ium-3-yl)propan-1-one
SMILESO=C(CC(c1ccc(Br)cc1)C1CCC1)c1ccc[n+]([O-])c1
InChIInChI=1S/C18H18BrNO2/c19-16-8-6-14(7-9-16)17(13-3-1-4-13)11-18(21)15-5-2-10-20(22)12-15/h2,5-10,12-13,17H,1,3-4,11H2
InChIKeyQBLHPSRIAXZVPT-UHFFFAOYSA-N
MW360.25 g/mol
LogP4.24
Rot. Bonds5

About 3-(4-bromophenyl)-3-cyclobutyl-1-(1-oxidopyridin-1-ium-3-yl)propan-1-one

3-(4-bromophenyl)-3-cyclobutyl-1-(1-oxidopyridin-1-ium-3-yl)propan-1-one (PubChem CID 66669081) has the molecular formula C18H18BrNO2 and a molecular weight of 360.25 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-cyclobutyl-1-(1-oxidopyridin-1-ium-3-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-cyclobutyl-1-(1-oxidopyridin-1-ium-3-yl)propan-1-one
PubChem CID66669081
Molecular FormulaC18H18BrNO2
Molecular Weight360.25 g/mol
Exact Mass359.05
IUPAC Name3-(4-bromophenyl)-3-cyclobutyl-1-(1-oxidopyridin-1-ium-3-yl)propan-1-one
SMILESO=C(CC(c1ccc(Br)cc1)C1CCC1)c1ccc[n+]([O-])c1
InChIInChI=1S/C18H18BrNO2/c19-16-8-6-14(7-9-16)17(13-3-1-4-13)11-18(21)15-5-2-10-20(22)12-15/h2,5-10,12-13,17H,1,3-4,11H2
InChIKeyQBLHPSRIAXZVPT-UHFFFAOYSA-N
XLogP4.24
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(1S)-1-(4-bromophenyl)-3-oxo-3-phenylpropyl]-2H-furan-5-one
CID 54671653
1-bromo-4-(2-bromo-1-cyclohexylethyl)benzene
CID 82946371
3-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)-1-(1-oxidopyridin-1-ium-3-yl)propan-1-one
CID 66668874
5-[(E)-C-[2-(4-bromophenyl)-2-cyclohexylethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
CID 58043399
(1R,5R)-1,5-dicyclopentyl-1,5-bis(4-methylphenyl)pentan-3-one
CID 97304287
1,5-di(cyclobutyl)-1,5-bis(4-methoxyphenyl)pentan-3-one
CID 73011547
5-[3-(4-bromophenyl)-3-cyclobutyl-1-nitrosopropyl]-1-methylpyridin-2-one
CID 123320145
[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone
CID 110883123
cis-(2S,6S)-2-[(1S)-3-oxo-1,3-diphenylpropyl]-6-phenylcyclohexan-1-one
CID 102426284
3-cyclopentyl-3-(4-methylphenyl)propanoic acid
CID 19938398
(2S,3R)-3-(4-bromophenyl)-5-oxo-5-phenyl-2-(piperidine-1-carbonyl)pentanenitrile
CID 979988
(3R)-3-cyclohexyl-3-(4-fluorophenyl)propanoic acid
CID 51711852

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-cyclobutyl-1-(1-oxidopyridin-1-ium-3-yl)propan-1-one?
The IUPAC name of 3-(4-bromophenyl)-3-cyclobutyl-1-(1-oxidopyridin-1-ium-3-yl)propan-1-one (CID 66669081) is 3-(4-bromophenyl)-3-cyclobutyl-1-(1-oxidopyridin-1-ium-3-yl)propan-1-one.
What is the SMILES notation for 3-(4-bromophenyl)-3-cyclobutyl-1-(1-oxidopyridin-1-ium-3-yl)propan-1-one?
The canonical SMILES for 3-(4-bromophenyl)-3-cyclobutyl-1-(1-oxidopyridin-1-ium-3-yl)propan-1-one is O=C(CC(c1ccc(Br)cc1)C1CCC1)c1ccc[n+]([O-])c1.
What is the InChIKey of 3-(4-bromophenyl)-3-cyclobutyl-1-(1-oxidopyridin-1-ium-3-yl)propan-1-one?
The InChIKey is QBLHPSRIAXZVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO2/c19-16-8-6-14(7-9-16)17(13-3-1-4-13)11-18(21)15-5-2-10-20(22)12-15/h2,5-10,12-13,17H,1,3-4,11H2.
What are the key properties of 3-(4-bromophenyl)-3-cyclobutyl-1-(1-oxidopyridin-1-ium-3-yl)propan-1-one?
3-(4-bromophenyl)-3-cyclobutyl-1-(1-oxidopyridin-1-ium-3-yl)propan-1-one has a molecular weight of 360.25 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-cyclobutyl-1-(1-oxidopyridin-1-ium-3-yl)propan-1-one is sourced from PubChem (CID 66669081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).