3-(6-oxo-3-phenylpyridazin-1-yl)azepane-2,7-dione

C16H15N3O3 — CID 171844156

IUPAC3-(6-oxo-3-phenylpyridazin-1-yl)azepane-2,7-dione
SMILESO=C1CCCC(n2nc(-c3ccccc3)ccc2=O)C(=O)N1
InChIInChI=1S/C16H15N3O3/c20-14-8-4-7-13(16(22)17-14)19-15(21)10-9-12(18-19)11-5-2-1-3-6-11/h1-3,5-6,9-10,13H,4,7-8H2,(H,17,20,22)
InChIKeyNGWNRNXNZRBQCW-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.28
Rot. Bonds2

About 3-(6-oxo-3-phenylpyridazin-1-yl)azepane-2,7-dione

3-(6-oxo-3-phenylpyridazin-1-yl)azepane-2,7-dione (PubChem CID 171844156) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-(6-oxo-3-phenylpyridazin-1-yl)azepane-2,7-dione.

Molecular Properties

Compound Name3-(6-oxo-3-phenylpyridazin-1-yl)azepane-2,7-dione
PubChem CID171844156
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name3-(6-oxo-3-phenylpyridazin-1-yl)azepane-2,7-dione
SMILESO=C1CCCC(n2nc(-c3ccccc3)ccc2=O)C(=O)N1
InChIInChI=1S/C16H15N3O3/c20-14-8-4-7-13(16(22)17-14)19-15(21)10-9-12(18-19)11-5-2-1-3-6-11/h1-3,5-6,9-10,13H,4,7-8H2,(H,17,20,22)
InChIKeyNGWNRNXNZRBQCW-UHFFFAOYSA-N
XLogP1.28
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-oxo-3-phenylpyridazin-1-yl)azepane-2,7-dione?
The IUPAC name of 3-(6-oxo-3-phenylpyridazin-1-yl)azepane-2,7-dione (CID 171844156) is 3-(6-oxo-3-phenylpyridazin-1-yl)azepane-2,7-dione.
What is the SMILES notation for 3-(6-oxo-3-phenylpyridazin-1-yl)azepane-2,7-dione?
The canonical SMILES for 3-(6-oxo-3-phenylpyridazin-1-yl)azepane-2,7-dione is O=C1CCCC(n2nc(-c3ccccc3)ccc2=O)C(=O)N1.
What is the InChIKey of 3-(6-oxo-3-phenylpyridazin-1-yl)azepane-2,7-dione?
The InChIKey is NGWNRNXNZRBQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c20-14-8-4-7-13(16(22)17-14)19-15(21)10-9-12(18-19)11-5-2-1-3-6-11/h1-3,5-6,9-10,13H,4,7-8H2,(H,17,20,22).
What are the key properties of 3-(6-oxo-3-phenylpyridazin-1-yl)azepane-2,7-dione?
3-(6-oxo-3-phenylpyridazin-1-yl)azepane-2,7-dione has a molecular weight of 297.31 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-oxo-3-phenylpyridazin-1-yl)azepane-2,7-dione is sourced from PubChem (CID 171844156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).