5-(4-chloro-3-nitrosophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid

C21H15Cl3N2O4 — CID 163388150

IUPAC5-(4-chloro-3-nitrosophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(C)c(-c2ccc(Cl)c(N=O)c2)c(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H15Cl3N2O4/c1-3-26-10(2)17(11-4-7-14(23)16(9-11)25-30)20(27)18(21(28)29)19(26)12-5-6-13(22)15(24)8-12/h4-9H,3H2,1-2H3,(H,28,29)
InChIKeyUBKKYHPPOCDJNP-UHFFFAOYSA-N
MW465.72 g/mol
LogP6.57
Rot. Bonds5

About 5-(4-chloro-3-nitrosophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid

5-(4-chloro-3-nitrosophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid (PubChem CID 163388150) has the molecular formula C21H15Cl3N2O4 and a molecular weight of 465.72 g/mol. Its IUPAC name is 5-(4-chloro-3-nitrosophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-chloro-3-nitrosophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
PubChem CID163388150
Molecular FormulaC21H15Cl3N2O4
Molecular Weight465.72 g/mol
Exact Mass464.01
IUPAC Name5-(4-chloro-3-nitrosophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(C)c(-c2ccc(Cl)c(N=O)c2)c(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H15Cl3N2O4/c1-3-26-10(2)17(11-4-7-14(23)16(9-11)25-30)20(27)18(21(28)29)19(26)12-5-6-13(22)15(24)8-12/h4-9H,3H2,1-2H3,(H,28,29)
InChIKeyUBKKYHPPOCDJNP-UHFFFAOYSA-N
XLogP6.57
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.72
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-nitrosophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 5-(4-chloro-3-nitrosophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid (CID 163388150) is 5-(4-chloro-3-nitrosophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 5-(4-chloro-3-nitrosophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 5-(4-chloro-3-nitrosophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid is CCn1c(C)c(-c2ccc(Cl)c(N=O)c2)c(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-(4-chloro-3-nitrosophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
The InChIKey is UBKKYHPPOCDJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl3N2O4/c1-3-26-10(2)17(11-4-7-14(23)16(9-11)25-30)20(27)18(21(28)29)19(26)12-5-6-13(22)15(24)8-12/h4-9H,3H2,1-2H3,(H,28,29).
What are the key properties of 5-(4-chloro-3-nitrosophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid?
5-(4-chloro-3-nitrosophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid has a molecular weight of 465.72 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-nitrosophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 163388150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).