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

C12H17ClN4O2 — CID 134229767

IUPAC3-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]azocan-2-one
SMILESCn1ncc(NC2CCCCCNC2=O)c(Cl)c1=O
InChIInChI=1S/C12H17ClN4O2/c1-17-12(19)10(13)9(7-15-17)16-8-5-3-2-4-6-14-11(8)18/h7-8,16H,2-6H2,1H3,(H,14,18)
InChIKeyKHIKPJYBBQRVPY-UHFFFAOYSA-N
MW284.75 g/mol
LogP0.90
Rot. Bonds2

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

3-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]azocan-2-one (PubChem CID 134229767) has the molecular formula C12H17ClN4O2 and a molecular weight of 284.75 g/mol. Its IUPAC name is 3-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]azocan-2-one.

Molecular Properties

Compound Name3-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]azocan-2-one
PubChem CID134229767
Molecular FormulaC12H17ClN4O2
Molecular Weight284.75 g/mol
Exact Mass284.10
IUPAC Name3-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]azocan-2-one
SMILESCn1ncc(NC2CCCCCNC2=O)c(Cl)c1=O
InChIInChI=1S/C12H17ClN4O2/c1-17-12(19)10(13)9(7-15-17)16-8-5-3-2-4-6-14-11(8)18/h7-8,16H,2-6H2,1H3,(H,14,18)
InChIKeyKHIKPJYBBQRVPY-UHFFFAOYSA-N
XLogP0.90
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]azocan-2-one?
The IUPAC name of 3-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]azocan-2-one (CID 134229767) is 3-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]azocan-2-one.
What is the SMILES notation for 3-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]azocan-2-one?
The canonical SMILES for 3-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]azocan-2-one is Cn1ncc(NC2CCCCCNC2=O)c(Cl)c1=O.
What is the InChIKey of 3-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]azocan-2-one?
The InChIKey is KHIKPJYBBQRVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O2/c1-17-12(19)10(13)9(7-15-17)16-8-5-3-2-4-6-14-11(8)18/h7-8,16H,2-6H2,1H3,(H,14,18).
What are the key properties of 3-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]azocan-2-one?
3-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]azocan-2-one has a molecular weight of 284.75 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]azocan-2-one is sourced from PubChem (CID 134229767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).