1-(5-bromo-3-pyridinyl)-2-(3-propan-2-ylphenyl)ethanone

C16H16BrNO — CID 147453705

IUPAC1-(5-bromo-3-pyridinyl)-2-(3-propan-2-ylphenyl)ethanone
SMILESCC(C)c1cccc(CC(=O)c2cncc(Br)c2)c1
InChIInChI=1S/C16H16BrNO/c1-11(2)13-5-3-4-12(6-13)7-16(19)14-8-15(17)10-18-9-14/h3-6,8-11H,7H2,1-2H3
InChIKeyDYODXVXQEOYUSP-UHFFFAOYSA-N
MW318.21 g/mol
LogP4.39
Rot. Bonds4

About 1-(5-bromo-3-pyridinyl)-2-(3-propan-2-ylphenyl)ethanone

1-(5-bromo-3-pyridinyl)-2-(3-propan-2-ylphenyl)ethanone (PubChem CID 147453705) has the molecular formula C16H16BrNO and a molecular weight of 318.21 g/mol. Its IUPAC name is 1-(5-bromo-3-pyridinyl)-2-(3-propan-2-ylphenyl)ethanone.

Molecular Properties

Compound Name1-(5-bromo-3-pyridinyl)-2-(3-propan-2-ylphenyl)ethanone
PubChem CID147453705
Molecular FormulaC16H16BrNO
Molecular Weight318.21 g/mol
Exact Mass317.04
IUPAC Name1-(5-bromo-3-pyridinyl)-2-(3-propan-2-ylphenyl)ethanone
SMILESCC(C)c1cccc(CC(=O)c2cncc(Br)c2)c1
InChIInChI=1S/C16H16BrNO/c1-11(2)13-5-3-4-12(6-13)7-16(19)14-8-15(17)10-18-9-14/h3-6,8-11H,7H2,1-2H3
InChIKeyDYODXVXQEOYUSP-UHFFFAOYSA-N
XLogP4.39
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenyl-1-(3-propan-2-ylphenyl)ethanone
CID 146007200
1-(3-propan-2-ylphenyl)-2-pyridin-4-ylethanone
CID 22282363
1-(5-bromo-3-pyridinyl)-2-methylpropan-1-one
CID 20782622
(5-bromo-3-pyridinyl)-[2,4-di(propan-2-yl)phenyl]methanone
CID 43338072
2-(5-bromo-2-pyridinyl)-1-(5-bromo-3-pyridinyl)ethanone
CID 104799249
2-(5-bromo-3-pyridinyl)-1-pyridazin-4-ylethanone
CID 105128871
carbon dioxide;1-[3-(5-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl)phenyl]-2-(3-propan-2-ylphenyl)ethanone
CID 157255710
2-(3-bromophenyl)-1-(4-ethylphenyl)ethanone
CID 60797716
1-(5-propan-2-yl-3-pyridinyl)pentan-1-one
CID 159567241
5-bromo-N-[(1R)-3-methyl-1-phenylbutyl]pyridine-3-carboxamide
CID 27853245
1-(5-bromo-3-pyridinyl)ethanone
CID 820423
5-bromo-N-[(1R)-1-pyridin-3-ylethyl]pyridine-3-carboxamide
CID 51546891

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-pyridinyl)-2-(3-propan-2-ylphenyl)ethanone?
The IUPAC name of 1-(5-bromo-3-pyridinyl)-2-(3-propan-2-ylphenyl)ethanone (CID 147453705) is 1-(5-bromo-3-pyridinyl)-2-(3-propan-2-ylphenyl)ethanone.
What is the SMILES notation for 1-(5-bromo-3-pyridinyl)-2-(3-propan-2-ylphenyl)ethanone?
The canonical SMILES for 1-(5-bromo-3-pyridinyl)-2-(3-propan-2-ylphenyl)ethanone is CC(C)c1cccc(CC(=O)c2cncc(Br)c2)c1.
What is the InChIKey of 1-(5-bromo-3-pyridinyl)-2-(3-propan-2-ylphenyl)ethanone?
The InChIKey is DYODXVXQEOYUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO/c1-11(2)13-5-3-4-12(6-13)7-16(19)14-8-15(17)10-18-9-14/h3-6,8-11H,7H2,1-2H3.
What are the key properties of 1-(5-bromo-3-pyridinyl)-2-(3-propan-2-ylphenyl)ethanone?
1-(5-bromo-3-pyridinyl)-2-(3-propan-2-ylphenyl)ethanone has a molecular weight of 318.21 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-pyridinyl)-2-(3-propan-2-ylphenyl)ethanone is sourced from PubChem (CID 147453705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).