3-chloro-4-oxo-6-phenylpyran-2-carboxylic acid

C12H7ClO4 — CID 15578420

IUPAC3-chloro-4-oxo-6-phenylpyran-2-carboxylic acid
SMILESO=C(O)c1oc(-c2ccccc2)cc(=O)c1Cl
InChIInChI=1S/C12H7ClO4/c13-10-8(14)6-9(17-11(10)12(15)16)7-4-2-1-3-5-7/h1-6H,(H,15,16)
InChIKeyFWJDBGGKPPVPRS-UHFFFAOYSA-N
MW250.64 g/mol
LogP2.66
Rot. Bonds2

About 3-chloro-4-oxo-6-phenylpyran-2-carboxylic acid

3-chloro-4-oxo-6-phenylpyran-2-carboxylic acid (PubChem CID 15578420) has the molecular formula C12H7ClO4 and a molecular weight of 250.64 g/mol. Its IUPAC name is 3-chloro-4-oxo-6-phenylpyran-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-4-oxo-6-phenylpyran-2-carboxylic acid
PubChem CID15578420
Molecular FormulaC12H7ClO4
Molecular Weight250.64 g/mol
Exact Mass250.00
IUPAC Name3-chloro-4-oxo-6-phenylpyran-2-carboxylic acid
SMILESO=C(O)c1oc(-c2ccccc2)cc(=O)c1Cl
InChIInChI=1S/C12H7ClO4/c13-10-8(14)6-9(17-11(10)12(15)16)7-4-2-1-3-5-7/h1-6H,(H,15,16)
InChIKeyFWJDBGGKPPVPRS-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 3-chloro-4-oxo-6-phenylpyran-2-carboxylic acid?
The IUPAC name of 3-chloro-4-oxo-6-phenylpyran-2-carboxylic acid (CID 15578420) is 3-chloro-4-oxo-6-phenylpyran-2-carboxylic acid.
What is the SMILES notation for 3-chloro-4-oxo-6-phenylpyran-2-carboxylic acid?
The canonical SMILES for 3-chloro-4-oxo-6-phenylpyran-2-carboxylic acid is O=C(O)c1oc(-c2ccccc2)cc(=O)c1Cl.
What is the InChIKey of 3-chloro-4-oxo-6-phenylpyran-2-carboxylic acid?
The InChIKey is FWJDBGGKPPVPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClO4/c13-10-8(14)6-9(17-11(10)12(15)16)7-4-2-1-3-5-7/h1-6H,(H,15,16).
What are the key properties of 3-chloro-4-oxo-6-phenylpyran-2-carboxylic acid?
3-chloro-4-oxo-6-phenylpyran-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 3-chloro-4-oxo-6-phenylpyran-2-carboxylic acid is sourced from PubChem (CID 15578420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).