(4-chlorophenyl) 6-oxo-1H-pyridine-3-carboxylate

C12H8ClNO3 — CID 4798350

IUPAC(4-chlorophenyl) 6-oxo-1H-pyridine-3-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)c1ccc(=O)[nH]c1
InChIInChI=1S/C12H8ClNO3/c13-9-2-4-10(5-3-9)17-12(16)8-1-6-11(15)14-7-8/h1-7H,(H,14,15)
InChIKeyBHSUKLGRRIYXQD-UHFFFAOYSA-N
MW249.65 g/mol
LogP2.25
Rot. Bonds2

About (4-chlorophenyl) 6-oxo-1H-pyridine-3-carboxylate

(4-chlorophenyl) 6-oxo-1H-pyridine-3-carboxylate (PubChem CID 4798350) has the molecular formula C12H8ClNO3 and a molecular weight of 249.65 g/mol. Its IUPAC name is (4-chlorophenyl) 6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 6-oxo-1H-pyridine-3-carboxylate
PubChem CID4798350
Molecular FormulaC12H8ClNO3
Molecular Weight249.65 g/mol
Exact Mass249.02
IUPAC Name(4-chlorophenyl) 6-oxo-1H-pyridine-3-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)c1ccc(=O)[nH]c1
InChIInChI=1S/C12H8ClNO3/c13-9-2-4-10(5-3-9)17-12(16)8-1-6-11(15)14-7-8/h1-7H,(H,14,15)
InChIKeyBHSUKLGRRIYXQD-UHFFFAOYSA-N
XLogP2.25
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.65
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of (4-chlorophenyl) 6-oxo-1H-pyridine-3-carboxylate (CID 4798350) is (4-chlorophenyl) 6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for (4-chlorophenyl) 6-oxo-1H-pyridine-3-carboxylate is O=C(Oc1ccc(Cl)cc1)c1ccc(=O)[nH]c1.
What is the InChIKey of (4-chlorophenyl) 6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is BHSUKLGRRIYXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO3/c13-9-2-4-10(5-3-9)17-12(16)8-1-6-11(15)14-7-8/h1-7H,(H,14,15).
What are the key properties of (4-chlorophenyl) 6-oxo-1H-pyridine-3-carboxylate?
(4-chlorophenyl) 6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 249.65 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 4798350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).