(6-oxo-1-phenylpyridazin-3-yl) 4-chlorobenzoate

C17H11ClN2O3 — CID 1472473

IUPAC(6-oxo-1-phenylpyridazin-3-yl) 4-chlorobenzoate
SMILESO=C(Oc1ccc(=O)n(-c2ccccc2)n1)c1ccc(Cl)cc1
InChIInChI=1S/C17H11ClN2O3/c18-13-8-6-12(7-9-13)17(22)23-15-10-11-16(21)20(19-15)14-4-2-1-3-5-14/h1-11H
InChIKeyIQOGKPPMKMCSHV-UHFFFAOYSA-N
MW326.74 g/mol
LogP3.11
Rot. Bonds3

About (6-oxo-1-phenylpyridazin-3-yl) 4-chlorobenzoate

(6-oxo-1-phenylpyridazin-3-yl) 4-chlorobenzoate (PubChem CID 1472473) has the molecular formula C17H11ClN2O3 and a molecular weight of 326.74 g/mol. Its IUPAC name is (6-oxo-1-phenylpyridazin-3-yl) 4-chlorobenzoate.

Molecular Properties

Compound Name(6-oxo-1-phenylpyridazin-3-yl) 4-chlorobenzoate
PubChem CID1472473
Molecular FormulaC17H11ClN2O3
Molecular Weight326.74 g/mol
Exact Mass326.05
IUPAC Name(6-oxo-1-phenylpyridazin-3-yl) 4-chlorobenzoate
SMILESO=C(Oc1ccc(=O)n(-c2ccccc2)n1)c1ccc(Cl)cc1
InChIInChI=1S/C17H11ClN2O3/c18-13-8-6-12(7-9-13)17(22)23-15-10-11-16(21)20(19-15)14-4-2-1-3-5-14/h1-11H
InChIKeyIQOGKPPMKMCSHV-UHFFFAOYSA-N
XLogP3.11
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-oxo-1-phenylpyridazin-3-yl) 4-chlorobenzoate?
The IUPAC name of (6-oxo-1-phenylpyridazin-3-yl) 4-chlorobenzoate (CID 1472473) is (6-oxo-1-phenylpyridazin-3-yl) 4-chlorobenzoate.
What is the SMILES notation for (6-oxo-1-phenylpyridazin-3-yl) 4-chlorobenzoate?
The canonical SMILES for (6-oxo-1-phenylpyridazin-3-yl) 4-chlorobenzoate is O=C(Oc1ccc(=O)n(-c2ccccc2)n1)c1ccc(Cl)cc1.
What is the InChIKey of (6-oxo-1-phenylpyridazin-3-yl) 4-chlorobenzoate?
The InChIKey is IQOGKPPMKMCSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O3/c18-13-8-6-12(7-9-13)17(22)23-15-10-11-16(21)20(19-15)14-4-2-1-3-5-14/h1-11H.
What are the key properties of (6-oxo-1-phenylpyridazin-3-yl) 4-chlorobenzoate?
(6-oxo-1-phenylpyridazin-3-yl) 4-chlorobenzoate has a molecular weight of 326.74 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxo-1-phenylpyridazin-3-yl) 4-chlorobenzoate is sourced from PubChem (CID 1472473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).