5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-[(1R)-1-phenylethyl]pyridine-3-carbonitrile

C21H15BrN2O3 — CID 41071133

IUPAC5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-[(1R)-1-phenylethyl]pyridine-3-carbonitrile
SMILESC[C@H](c1ccccc1)n1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O
InChIInChI=1S/C21H15BrN2O3/c1-13(14-5-3-2-4-6-14)24-12-16(9-15(11-23)21(24)27)20(26)18-10-17(22)7-8-19(18)25/h2-10,12-13,25H,1H3/t13-/m1/s1
InChIKeyQZOHBUVSKNETHK-CYBMUJFWSA-N
MW423.27 g/mol
LogP4.03
Rot. Bonds4

About 5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-[(1R)-1-phenylethyl]pyridine-3-carbonitrile

5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-[(1R)-1-phenylethyl]pyridine-3-carbonitrile (PubChem CID 41071133) has the molecular formula C21H15BrN2O3 and a molecular weight of 423.27 g/mol. Its IUPAC name is 5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-[(1R)-1-phenylethyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-[(1R)-1-phenylethyl]pyridine-3-carbonitrile
PubChem CID41071133
Molecular FormulaC21H15BrN2O3
Molecular Weight423.27 g/mol
Exact Mass422.03
IUPAC Name5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-[(1R)-1-phenylethyl]pyridine-3-carbonitrile
SMILESC[C@H](c1ccccc1)n1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O
InChIInChI=1S/C21H15BrN2O3/c1-13(14-5-3-2-4-6-14)24-12-16(9-15(11-23)21(24)27)20(26)18-10-17(22)7-8-19(18)25/h2-10,12-13,25H,1H3/t13-/m1/s1
InChIKeyQZOHBUVSKNETHK-CYBMUJFWSA-N
XLogP4.03
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.27
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-[(1R)-1-phenylethyl]pyridine-3-carbonitrile?
The IUPAC name of 5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-[(1R)-1-phenylethyl]pyridine-3-carbonitrile (CID 41071133) is 5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-[(1R)-1-phenylethyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-[(1R)-1-phenylethyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-[(1R)-1-phenylethyl]pyridine-3-carbonitrile is C[C@H](c1ccccc1)n1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O.
What is the InChIKey of 5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-[(1R)-1-phenylethyl]pyridine-3-carbonitrile?
The InChIKey is QZOHBUVSKNETHK-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H15BrN2O3/c1-13(14-5-3-2-4-6-14)24-12-16(9-15(11-23)21(24)27)20(26)18-10-17(22)7-8-19(18)25/h2-10,12-13,25H,1H3/t13-/m1/s1.
What are the key properties of 5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-[(1R)-1-phenylethyl]pyridine-3-carbonitrile?
5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-[(1R)-1-phenylethyl]pyridine-3-carbonitrile has a molecular weight of 423.27 g/mol, XLogP of 4.03, 4 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-[(1R)-1-phenylethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 41071133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).