5-(5-bromo-2-hydroxybenzoyl)-1-[(4-chlorophenyl)methyl]-2-oxopyridine-3-carbonitrile

C20H12BrClN2O3 — CID 4036984

IUPAC5-(5-bromo-2-hydroxybenzoyl)-1-[(4-chlorophenyl)methyl]-2-oxopyridine-3-carbonitrile
SMILESN#Cc1cc(C(=O)c2cc(Br)ccc2O)cn(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C20H12BrClN2O3/c21-15-3-6-18(25)17(8-15)19(26)14-7-13(9-23)20(27)24(11-14)10-12-1-4-16(22)5-2-12/h1-8,11,25H,10H2
InChIKeyKLYIEMPHAWPYRP-UHFFFAOYSA-N
MW443.68 g/mol
LogP4.12
Rot. Bonds4

About 5-(5-bromo-2-hydroxybenzoyl)-1-[(4-chlorophenyl)methyl]-2-oxopyridine-3-carbonitrile

5-(5-bromo-2-hydroxybenzoyl)-1-[(4-chlorophenyl)methyl]-2-oxopyridine-3-carbonitrile (PubChem CID 4036984) has the molecular formula C20H12BrClN2O3 and a molecular weight of 443.68 g/mol. Its IUPAC name is 5-(5-bromo-2-hydroxybenzoyl)-1-[(4-chlorophenyl)methyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(5-bromo-2-hydroxybenzoyl)-1-[(4-chlorophenyl)methyl]-2-oxopyridine-3-carbonitrile
PubChem CID4036984
Molecular FormulaC20H12BrClN2O3
Molecular Weight443.68 g/mol
Exact Mass441.97
IUPAC Name5-(5-bromo-2-hydroxybenzoyl)-1-[(4-chlorophenyl)methyl]-2-oxopyridine-3-carbonitrile
SMILESN#Cc1cc(C(=O)c2cc(Br)ccc2O)cn(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C20H12BrClN2O3/c21-15-3-6-18(25)17(8-15)19(26)14-7-13(9-23)20(27)24(11-14)10-12-1-4-16(22)5-2-12/h1-8,11,25H,10H2
InChIKeyKLYIEMPHAWPYRP-UHFFFAOYSA-N
XLogP4.12
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.68
LogP ≤ 54.12
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)-1-[(4-chlorophenyl)methyl]-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-(5-bromo-2-hydroxybenzoyl)-1-[(4-chlorophenyl)methyl]-2-oxopyridine-3-carbonitrile (CID 4036984) is 5-(5-bromo-2-hydroxybenzoyl)-1-[(4-chlorophenyl)methyl]-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-(5-bromo-2-hydroxybenzoyl)-1-[(4-chlorophenyl)methyl]-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-(5-bromo-2-hydroxybenzoyl)-1-[(4-chlorophenyl)methyl]-2-oxopyridine-3-carbonitrile is N#Cc1cc(C(=O)c2cc(Br)ccc2O)cn(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 5-(5-bromo-2-hydroxybenzoyl)-1-[(4-chlorophenyl)methyl]-2-oxopyridine-3-carbonitrile?
The InChIKey is KLYIEMPHAWPYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrClN2O3/c21-15-3-6-18(25)17(8-15)19(26)14-7-13(9-23)20(27)24(11-14)10-12-1-4-16(22)5-2-12/h1-8,11,25H,10H2.
What are the key properties of 5-(5-bromo-2-hydroxybenzoyl)-1-[(4-chlorophenyl)methyl]-2-oxopyridine-3-carbonitrile?
5-(5-bromo-2-hydroxybenzoyl)-1-[(4-chlorophenyl)methyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 443.68 g/mol, XLogP of 4.12, 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)-1-[(4-chlorophenyl)methyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 4036984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).