5-(4-chlorophenyl)-2-methyl-4-oxo-1-propan-2-ylpyridine-3-carboxylic acid

C16H16ClNO3 — CID 22159849

IUPAC5-(4-chlorophenyl)-2-methyl-4-oxo-1-propan-2-ylpyridine-3-carboxylic acid
SMILESCc1c(C(=O)O)c(=O)c(-c2ccc(Cl)cc2)cn1C(C)C
InChIInChI=1S/C16H16ClNO3/c1-9(2)18-8-13(11-4-6-12(17)7-5-11)15(19)14(10(18)3)16(20)21/h4-9H,1-3H3,(H,20,21)
InChIKeyRQZPNKYXNZHFBJ-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.76
Rot. Bonds3

About 5-(4-chlorophenyl)-2-methyl-4-oxo-1-propan-2-ylpyridine-3-carboxylic acid

5-(4-chlorophenyl)-2-methyl-4-oxo-1-propan-2-ylpyridine-3-carboxylic acid (PubChem CID 22159849) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-methyl-4-oxo-1-propan-2-ylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-methyl-4-oxo-1-propan-2-ylpyridine-3-carboxylic acid
PubChem CID22159849
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Name5-(4-chlorophenyl)-2-methyl-4-oxo-1-propan-2-ylpyridine-3-carboxylic acid
SMILESCc1c(C(=O)O)c(=O)c(-c2ccc(Cl)cc2)cn1C(C)C
InChIInChI=1S/C16H16ClNO3/c1-9(2)18-8-13(11-4-6-12(17)7-5-11)15(19)14(10(18)3)16(20)21/h4-9H,1-3H3,(H,20,21)
InChIKeyRQZPNKYXNZHFBJ-UHFFFAOYSA-N
XLogP3.76
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-methyl-4-oxo-1-propan-2-ylpyridine-3-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-2-methyl-4-oxo-1-propan-2-ylpyridine-3-carboxylic acid (CID 22159849) is 5-(4-chlorophenyl)-2-methyl-4-oxo-1-propan-2-ylpyridine-3-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-2-methyl-4-oxo-1-propan-2-ylpyridine-3-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-2-methyl-4-oxo-1-propan-2-ylpyridine-3-carboxylic acid is Cc1c(C(=O)O)c(=O)c(-c2ccc(Cl)cc2)cn1C(C)C.
What is the InChIKey of 5-(4-chlorophenyl)-2-methyl-4-oxo-1-propan-2-ylpyridine-3-carboxylic acid?
The InChIKey is RQZPNKYXNZHFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-9(2)18-8-13(11-4-6-12(17)7-5-11)15(19)14(10(18)3)16(20)21/h4-9H,1-3H3,(H,20,21).
What are the key properties of 5-(4-chlorophenyl)-2-methyl-4-oxo-1-propan-2-ylpyridine-3-carboxylic acid?
5-(4-chlorophenyl)-2-methyl-4-oxo-1-propan-2-ylpyridine-3-carboxylic acid has a molecular weight of 305.76 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-methyl-4-oxo-1-propan-2-ylpyridine-3-carboxylic acid is sourced from PubChem (CID 22159849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).