5-(4-bromobenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

C20H21BrN2O3 — CID 19118689

IUPAC5-(4-bromobenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCCCCCn1c(O)c(C(=O)c2ccc(Br)cc2)c(C)c(C#N)c1=O
InChIInChI=1S/C20H21BrN2O3/c1-3-4-5-6-11-23-19(25)16(12-22)13(2)17(20(23)26)18(24)14-7-9-15(21)10-8-14/h7-10,26H,3-6,11H2,1-2H3
InChIKeyJMDIUQGCWPLUDK-UHFFFAOYSA-N
MW417.30 g/mol
LogP4.31
Rot. Bonds7

About 5-(4-bromobenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

5-(4-bromobenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19118689) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is 5-(4-bromobenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(4-bromobenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID19118689
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC Name5-(4-bromobenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCCCCCn1c(O)c(C(=O)c2ccc(Br)cc2)c(C)c(C#N)c1=O
InChIInChI=1S/C20H21BrN2O3/c1-3-4-5-6-11-23-19(25)16(12-22)13(2)17(20(23)26)18(24)14-7-9-15(21)10-8-14/h7-10,26H,3-6,11H2,1-2H3
InChIKeyJMDIUQGCWPLUDK-UHFFFAOYSA-N
XLogP4.31
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-bromobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 19115209
5-(4-bromobenzoyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117082
1-butyl-5-(4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115381
5-(4-bromobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
CID 19117350
5-(3-ethoxybenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118752
1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(3-propoxybenzoyl)pyridine-3-carbonitrile
CID 19118753
5-(4-heptoxybenzoyl)-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 19114984
5-(3,5-dichloro-4-heptoxybenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118782
6-hydroxy-4-methyl-2-oxo-5-(4-propoxybenzoyl)-1-propylpyridine-3-carbonitrile
CID 19115244
1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxo-5-(4-propoxybenzoyl)pyridine-3-carbonitrile
CID 19117251
6-hydroxy-4-methyl-5-(2-methylpropanoyl)-2-oxo-1-pentylpyridine-3-carbonitrile
CID 19115536
1-butyl-5-(furan-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115357

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromobenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-(4-bromobenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 19118689) is 5-(4-bromobenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-(4-bromobenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-(4-bromobenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is CCCCCCn1c(O)c(C(=O)c2ccc(Br)cc2)c(C)c(C#N)c1=O.
What is the InChIKey of 5-(4-bromobenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is JMDIUQGCWPLUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c1-3-4-5-6-11-23-19(25)16(12-22)13(2)17(20(23)26)18(24)14-7-9-15(21)10-8-14/h7-10,26H,3-6,11H2,1-2H3.
What are the key properties of 5-(4-bromobenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
5-(4-bromobenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 417.30 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromobenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19118689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).