3-[(5-chloro-1-methyl-6-methylidenepyridazin-4-yl)amino]azepan-2-one

C12H17ClN4O — CID 145119258

IUPAC3-[(5-chloro-1-methyl-6-methylidenepyridazin-4-yl)amino]azepan-2-one
SMILESC=C1C(Cl)=C(NC2CCCCNC2=O)C=NN1C
InChIInChI=1S/C12H17ClN4O/c1-8-11(13)10(7-15-17(8)2)16-9-5-3-4-6-14-12(9)18/h7,9,16H,1,3-6H2,2H3,(H,14,18)
InChIKeyZAONBQSLODJMFS-UHFFFAOYSA-N
MW268.75 g/mol
LogP1.14
Rot. Bonds2

About 3-[(5-chloro-1-methyl-6-methylidenepyridazin-4-yl)amino]azepan-2-one

3-[(5-chloro-1-methyl-6-methylidenepyridazin-4-yl)amino]azepan-2-one (PubChem CID 145119258) has the molecular formula C12H17ClN4O and a molecular weight of 268.75 g/mol. Its IUPAC name is 3-[(5-chloro-1-methyl-6-methylidenepyridazin-4-yl)amino]azepan-2-one.

Molecular Properties

Compound Name3-[(5-chloro-1-methyl-6-methylidenepyridazin-4-yl)amino]azepan-2-one
PubChem CID145119258
Molecular FormulaC12H17ClN4O
Molecular Weight268.75 g/mol
Exact Mass268.11
IUPAC Name3-[(5-chloro-1-methyl-6-methylidenepyridazin-4-yl)amino]azepan-2-one
SMILESC=C1C(Cl)=C(NC2CCCCNC2=O)C=NN1C
InChIInChI=1S/C12H17ClN4O/c1-8-11(13)10(7-15-17(8)2)16-9-5-3-4-6-14-12(9)18/h7,9,16H,1,3-6H2,2H3,(H,14,18)
InChIKeyZAONBQSLODJMFS-UHFFFAOYSA-N
XLogP1.14
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1-methyl-6-methylidenepyridazin-4-yl)amino]azepan-2-one?
The IUPAC name of 3-[(5-chloro-1-methyl-6-methylidenepyridazin-4-yl)amino]azepan-2-one (CID 145119258) is 3-[(5-chloro-1-methyl-6-methylidenepyridazin-4-yl)amino]azepan-2-one.
What is the SMILES notation for 3-[(5-chloro-1-methyl-6-methylidenepyridazin-4-yl)amino]azepan-2-one?
The canonical SMILES for 3-[(5-chloro-1-methyl-6-methylidenepyridazin-4-yl)amino]azepan-2-one is C=C1C(Cl)=C(NC2CCCCNC2=O)C=NN1C.
What is the InChIKey of 3-[(5-chloro-1-methyl-6-methylidenepyridazin-4-yl)amino]azepan-2-one?
The InChIKey is ZAONBQSLODJMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O/c1-8-11(13)10(7-15-17(8)2)16-9-5-3-4-6-14-12(9)18/h7,9,16H,1,3-6H2,2H3,(H,14,18).
What are the key properties of 3-[(5-chloro-1-methyl-6-methylidenepyridazin-4-yl)amino]azepan-2-one?
3-[(5-chloro-1-methyl-6-methylidenepyridazin-4-yl)amino]azepan-2-one has a molecular weight of 268.75 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1-methyl-6-methylidenepyridazin-4-yl)amino]azepan-2-one is sourced from PubChem (CID 145119258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).