3-[4-(methylamino)-6-oxopyridazin-1-yl]azepane-2,7-dione

C11H14N4O3 — CID 175638062

IUPAC3-[4-(methylamino)-6-oxopyridazin-1-yl]azepane-2,7-dione
SMILESCNc1cnn(C2CCCC(=O)NC2=O)c(=O)c1
InChIInChI=1S/C11H14N4O3/c1-12-7-5-10(17)15(13-6-7)8-3-2-4-9(16)14-11(8)18/h5-6,8,12H,2-4H2,1H3,(H,14,16,18)
InChIKeyWYLNFPOEWKHSRH-UHFFFAOYSA-N
MW250.26 g/mol
LogP-0.35
Rot. Bonds2

About 3-[4-(methylamino)-6-oxopyridazin-1-yl]azepane-2,7-dione

3-[4-(methylamino)-6-oxopyridazin-1-yl]azepane-2,7-dione (PubChem CID 175638062) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 3-[4-(methylamino)-6-oxopyridazin-1-yl]azepane-2,7-dione.

Molecular Properties

Compound Name3-[4-(methylamino)-6-oxopyridazin-1-yl]azepane-2,7-dione
PubChem CID175638062
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name3-[4-(methylamino)-6-oxopyridazin-1-yl]azepane-2,7-dione
SMILESCNc1cnn(C2CCCC(=O)NC2=O)c(=O)c1
InChIInChI=1S/C11H14N4O3/c1-12-7-5-10(17)15(13-6-7)8-3-2-4-9(16)14-11(8)18/h5-6,8,12H,2-4H2,1H3,(H,14,16,18)
InChIKeyWYLNFPOEWKHSRH-UHFFFAOYSA-N
XLogP-0.35
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-(methylamino)-6-oxopyridazin-1-yl]azepane-2,7-dione?
The IUPAC name of 3-[4-(methylamino)-6-oxopyridazin-1-yl]azepane-2,7-dione (CID 175638062) is 3-[4-(methylamino)-6-oxopyridazin-1-yl]azepane-2,7-dione.
What is the SMILES notation for 3-[4-(methylamino)-6-oxopyridazin-1-yl]azepane-2,7-dione?
The canonical SMILES for 3-[4-(methylamino)-6-oxopyridazin-1-yl]azepane-2,7-dione is CNc1cnn(C2CCCC(=O)NC2=O)c(=O)c1.
What is the InChIKey of 3-[4-(methylamino)-6-oxopyridazin-1-yl]azepane-2,7-dione?
The InChIKey is WYLNFPOEWKHSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-12-7-5-10(17)15(13-6-7)8-3-2-4-9(16)14-11(8)18/h5-6,8,12H,2-4H2,1H3,(H,14,16,18).
What are the key properties of 3-[4-(methylamino)-6-oxopyridazin-1-yl]azepane-2,7-dione?
3-[4-(methylamino)-6-oxopyridazin-1-yl]azepane-2,7-dione has a molecular weight of 250.26 g/mol, XLogP of -0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methylamino)-6-oxopyridazin-1-yl]azepane-2,7-dione is sourced from PubChem (CID 175638062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).