5-methyl-3-(methylamino)-1-pyridazin-3-ylazepan-2-one

C12H18N4O — CID 20590061

IUPAC5-methyl-3-(methylamino)-1-pyridazin-3-ylazepan-2-one
SMILESCNC1CC(C)CCN(c2cccnn2)C1=O
InChIInChI=1S/C12H18N4O/c1-9-5-7-16(11-4-3-6-14-15-11)12(17)10(8-9)13-2/h3-4,6,9-10,13H,5,7-8H2,1-2H3
InChIKeyVUCQELWYGBADGA-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.83
Rot. Bonds2

About 5-methyl-3-(methylamino)-1-pyridazin-3-ylazepan-2-one

5-methyl-3-(methylamino)-1-pyridazin-3-ylazepan-2-one (PubChem CID 20590061) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 5-methyl-3-(methylamino)-1-pyridazin-3-ylazepan-2-one.

Molecular Properties

Compound Name5-methyl-3-(methylamino)-1-pyridazin-3-ylazepan-2-one
PubChem CID20590061
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name5-methyl-3-(methylamino)-1-pyridazin-3-ylazepan-2-one
SMILESCNC1CC(C)CCN(c2cccnn2)C1=O
InChIInChI=1S/C12H18N4O/c1-9-5-7-16(11-4-3-6-14-15-11)12(17)10(8-9)13-2/h3-4,6,9-10,13H,5,7-8H2,1-2H3
InChIKeyVUCQELWYGBADGA-UHFFFAOYSA-N
XLogP0.83
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(methylamino)-1-pyridazin-3-ylazepan-2-one?
The IUPAC name of 5-methyl-3-(methylamino)-1-pyridazin-3-ylazepan-2-one (CID 20590061) is 5-methyl-3-(methylamino)-1-pyridazin-3-ylazepan-2-one.
What is the SMILES notation for 5-methyl-3-(methylamino)-1-pyridazin-3-ylazepan-2-one?
The canonical SMILES for 5-methyl-3-(methylamino)-1-pyridazin-3-ylazepan-2-one is CNC1CC(C)CCN(c2cccnn2)C1=O.
What is the InChIKey of 5-methyl-3-(methylamino)-1-pyridazin-3-ylazepan-2-one?
The InChIKey is VUCQELWYGBADGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-9-5-7-16(11-4-3-6-14-15-11)12(17)10(8-9)13-2/h3-4,6,9-10,13H,5,7-8H2,1-2H3.
What are the key properties of 5-methyl-3-(methylamino)-1-pyridazin-3-ylazepan-2-one?
5-methyl-3-(methylamino)-1-pyridazin-3-ylazepan-2-one has a molecular weight of 234.30 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(methylamino)-1-pyridazin-3-ylazepan-2-one is sourced from PubChem (CID 20590061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).