1-[4-bromo-2-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanone

C13H14BrNO — CID 114410216

IUPAC1-[4-bromo-2-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(Br)cc1N1CC=CCC1
InChIInChI=1S/C13H14BrNO/c1-10(16)12-6-5-11(14)9-13(12)15-7-3-2-4-8-15/h2-3,5-6,9H,4,7-8H2,1H3
InChIKeyXELROZXCESRUJZ-UHFFFAOYSA-N
MW280.17 g/mol
LogP3.42
Rot. Bonds2

About 1-[4-bromo-2-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanone

1-[4-bromo-2-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanone (PubChem CID 114410216) has the molecular formula C13H14BrNO and a molecular weight of 280.17 g/mol. Its IUPAC name is 1-[4-bromo-2-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-bromo-2-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanone
PubChem CID114410216
Molecular FormulaC13H14BrNO
Molecular Weight280.17 g/mol
Exact Mass279.03
IUPAC Name1-[4-bromo-2-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(Br)cc1N1CC=CCC1
InChIInChI=1S/C13H14BrNO/c1-10(16)12-6-5-11(14)9-13(12)15-7-3-2-4-8-15/h2-3,5-6,9H,4,7-8H2,1H3
InChIKeyXELROZXCESRUJZ-UHFFFAOYSA-N
XLogP3.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 114411186
1-[4-bromo-2-(3,3-dimethylpiperidin-1-yl)phenyl]ethanone
CID 82967138
1-[2-(3-azaspiro[5.5]undecan-3-yl)-4-bromophenyl]ethanone
CID 82954204
1-[4-bromo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phenyl]ethanone
CID 82966587
1-[4-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone
CID 82954763
4-(2-acetyl-5-bromophenyl)-1-methyl-1,4-diazepan-2-one
CID 102889264
1-[4-bromo-2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]ethanone
CID 82966964
1-[4-bromo-2-(3-propoxypiperidin-1-yl)phenyl]ethanone
CID 82967445
1-[4-bromo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]ethanone
CID 82956334
4-bromo-2-(4-methylpiperidin-1-yl)benzamide
CID 69307708
2-(3,6-dihydro-2H-pyridin-1-yl)-5-fluorobenzoic acid
CID 114411185
1-[4-bromo-2-(2-methylazepan-1-yl)phenyl]ethanone
CID 82967461

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanone?
The IUPAC name of 1-[4-bromo-2-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanone (CID 114410216) is 1-[4-bromo-2-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-bromo-2-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-bromo-2-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanone is CC(=O)c1ccc(Br)cc1N1CC=CCC1.
What is the InChIKey of 1-[4-bromo-2-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanone?
The InChIKey is XELROZXCESRUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO/c1-10(16)12-6-5-11(14)9-13(12)15-7-3-2-4-8-15/h2-3,5-6,9H,4,7-8H2,1H3.
What are the key properties of 1-[4-bromo-2-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanone?
1-[4-bromo-2-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanone has a molecular weight of 280.17 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanone is sourced from PubChem (CID 114410216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).