6-(4-chlorophenyl)-4-oxopyran-2-carboxylic acid

C12H7ClO4 — CID 12846712

IUPAC6-(4-chlorophenyl)-4-oxopyran-2-carboxylic acid
SMILESO=C(O)c1cc(=O)cc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C12H7ClO4/c13-8-3-1-7(2-4-8)10-5-9(14)6-11(17-10)12(15)16/h1-6H,(H,15,16)
InChIKeyUTOVNCUJVMBPQG-UHFFFAOYSA-N
MW250.64 g/mol
LogP2.66
Rot. Bonds2

About 6-(4-chlorophenyl)-4-oxopyran-2-carboxylic acid

6-(4-chlorophenyl)-4-oxopyran-2-carboxylic acid (PubChem CID 12846712) has the molecular formula C12H7ClO4 and a molecular weight of 250.64 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-4-oxopyran-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-chlorophenyl)-4-oxopyran-2-carboxylic acid
PubChem CID12846712
Molecular FormulaC12H7ClO4
Molecular Weight250.64 g/mol
Exact Mass250.00
IUPAC Name6-(4-chlorophenyl)-4-oxopyran-2-carboxylic acid
SMILESO=C(O)c1cc(=O)cc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C12H7ClO4/c13-8-3-1-7(2-4-8)10-5-9(14)6-11(17-10)12(15)16/h1-6H,(H,15,16)
InChIKeyUTOVNCUJVMBPQG-UHFFFAOYSA-N
XLogP2.66
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.64
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-4-oxopyran-2-carboxylic acid?
The IUPAC name of 6-(4-chlorophenyl)-4-oxopyran-2-carboxylic acid (CID 12846712) is 6-(4-chlorophenyl)-4-oxopyran-2-carboxylic acid.
What is the SMILES notation for 6-(4-chlorophenyl)-4-oxopyran-2-carboxylic acid?
The canonical SMILES for 6-(4-chlorophenyl)-4-oxopyran-2-carboxylic acid is O=C(O)c1cc(=O)cc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 6-(4-chlorophenyl)-4-oxopyran-2-carboxylic acid?
The InChIKey is UTOVNCUJVMBPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClO4/c13-8-3-1-7(2-4-8)10-5-9(14)6-11(17-10)12(15)16/h1-6H,(H,15,16).
What are the key properties of 6-(4-chlorophenyl)-4-oxopyran-2-carboxylic acid?
6-(4-chlorophenyl)-4-oxopyran-2-carboxylic acid has a molecular weight of 250.64 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-4-oxopyran-2-carboxylic acid is sourced from PubChem (CID 12846712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).