5-(4-bromobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile

C20H21BrN2O4 — CID 19117350

IUPAC5-(4-bromobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
SMILESCc1c(C(=O)c2ccc(Br)cc2)c(O)n(CCCOC(C)C)c(=O)c1C#N
InChIInChI=1S/C20H21BrN2O4/c1-12(2)27-10-4-9-23-19(25)16(11-22)13(3)17(20(23)26)18(24)14-5-7-15(21)8-6-14/h5-8,12,26H,4,9-10H2,1-3H3
InChIKeyLLAFXBKUVBCMPE-UHFFFAOYSA-N
MW433.30 g/mol
LogP3.54
Rot. Bonds7

About 5-(4-bromobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile

5-(4-bromobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile (PubChem CID 19117350) has the molecular formula C20H21BrN2O4 and a molecular weight of 433.30 g/mol. Its IUPAC name is 5-(4-bromobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(4-bromobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
PubChem CID19117350
Molecular FormulaC20H21BrN2O4
Molecular Weight433.30 g/mol
Exact Mass432.07
IUPAC Name5-(4-bromobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
SMILESCc1c(C(=O)c2ccc(Br)cc2)c(O)n(CCCOC(C)C)c(=O)c1C#N
InChIInChI=1S/C20H21BrN2O4/c1-12(2)27-10-4-9-23-19(25)16(11-22)13(3)17(20(23)26)18(24)14-5-7-15(21)8-6-14/h5-8,12,26H,4,9-10H2,1-3H3
InChIKeyLLAFXBKUVBCMPE-UHFFFAOYSA-N
XLogP3.54
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?
The IUPAC name of 5-(4-bromobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile (CID 19117350) is 5-(4-bromobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-(4-bromobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?
The canonical SMILES for 5-(4-bromobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile is Cc1c(C(=O)c2ccc(Br)cc2)c(O)n(CCCOC(C)C)c(=O)c1C#N.
What is the InChIKey of 5-(4-bromobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?
The InChIKey is LLAFXBKUVBCMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O4/c1-12(2)27-10-4-9-23-19(25)16(11-22)13(3)17(20(23)26)18(24)14-5-7-15(21)8-6-14/h5-8,12,26H,4,9-10H2,1-3H3.
What are the key properties of 5-(4-bromobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?
5-(4-bromobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile has a molecular weight of 433.30 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19117350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).