5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-propan-2-ylpyridine-3-carbonitrile

C16H13BrN2O3 — CID 2467573

IUPAC5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-propan-2-ylpyridine-3-carbonitrile
SMILESCC(C)n1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O
InChIInChI=1S/C16H13BrN2O3/c1-9(2)19-8-11(5-10(7-18)16(19)22)15(21)13-6-12(17)3-4-14(13)20/h3-6,8-9,20H,1-2H3
InChIKeyZLIGTAFIZOMOKC-UHFFFAOYSA-N
MW361.20 g/mol
LogP3.00
Rot. Bonds3

About 5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-propan-2-ylpyridine-3-carbonitrile

5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-propan-2-ylpyridine-3-carbonitrile (PubChem CID 2467573) has the molecular formula C16H13BrN2O3 and a molecular weight of 361.20 g/mol. Its IUPAC name is 5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-propan-2-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-propan-2-ylpyridine-3-carbonitrile
PubChem CID2467573
Molecular FormulaC16H13BrN2O3
Molecular Weight361.20 g/mol
Exact Mass360.01
IUPAC Name5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-propan-2-ylpyridine-3-carbonitrile
SMILESCC(C)n1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O
InChIInChI=1S/C16H13BrN2O3/c1-9(2)19-8-11(5-10(7-18)16(19)22)15(21)13-6-12(17)3-4-14(13)20/h3-6,8-9,20H,1-2H3
InChIKeyZLIGTAFIZOMOKC-UHFFFAOYSA-N
XLogP3.00
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(5-Bromo-2-hydroxybenzoyl)-1-butyl-2-oxopyridine-3-carbonitrile
CID 2368269
5-(5-Bromo-2-hydroxybenzoyl)-1-cyclopropyl-2-oxopyridine-3-carbonitrile
CID 3000211
5-(5-Bromo-2-hydroxybenzoyl)-1-(3-methoxypropyl)-2-oxopyridine-3-carbonitrile
CID 3301986
5-(5-bromo-2-hydroxybenzoyl)-N,1-bis(3-methylbutyl)-2-oxopyridine-3-carboxamide
CID 3519418
5-(5-Bromo-2-hydroxybenzoyl)-1-(3-ethoxypropyl)-2-oxopyridine-3-carbonitrile
CID 3554033
5-(5-Bromo-2-hydroxybenzoyl)-1-(2-methoxyethyl)-2-oxopyridine-3-carbonitrile
CID 3976796
5-(5-Bromo-2-hydroxybenzoyl)-1-(4-ethylphenyl)-2-oxopyridine-3-carbonitrile
CID 4026658
5-[(5-Bromo-2-hydroxyphenyl)-oxomethyl]-1-cyclohexyl-2-oxo-3-pyridinecarbonitrile
CID 5022519
5-(5-Fluoro-2-hydroxybenzoyl)-1,2-dihydro-1-methyl-2-oxo-3-pyridinecarbonitrile
CID 2113961
1-(5-Bromo-2-hydroxyphenyl)-3-(diethylamino)-2-propen-1-one
CID 6263092
5-(2-Hydroxybenzoyl)-2-oxo-1-(propan-2-yl)-1,2-dihydropyridine-3-carbonitrile
CID 2393667
1-Cyclopropyl-5-(5-fluoro-2-hydroxybenzoyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile
CID 2414364

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-propan-2-ylpyridine-3-carbonitrile?
The IUPAC name of 5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-propan-2-ylpyridine-3-carbonitrile (CID 2467573) is 5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-propan-2-ylpyridine-3-carbonitrile.
What is the SMILES notation for 5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-propan-2-ylpyridine-3-carbonitrile?
The canonical SMILES for 5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-propan-2-ylpyridine-3-carbonitrile is CC(C)n1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O.
What is the InChIKey of 5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-propan-2-ylpyridine-3-carbonitrile?
The InChIKey is ZLIGTAFIZOMOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O3/c1-9(2)19-8-11(5-10(7-18)16(19)22)15(21)13-6-12(17)3-4-14(13)20/h3-6,8-9,20H,1-2H3.
What are the key properties of 5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-propan-2-ylpyridine-3-carbonitrile?
5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-propan-2-ylpyridine-3-carbonitrile has a molecular weight of 361.20 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-propan-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 2467573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).