2-(6-amino-5,5-dimethylhexyl)-5-methylpyridazin-3-one

C13H23N3O — CID 106708476

IUPAC2-(6-amino-5,5-dimethylhexyl)-5-methylpyridazin-3-one
SMILESCc1cnn(CCCCC(C)(C)CN)c(=O)c1
InChIInChI=1S/C13H23N3O/c1-11-8-12(17)16(15-9-11)7-5-4-6-13(2,3)10-14/h8-9H,4-7,10,14H2,1-3H3
InChIKeyDJJUBWXHTPGOEN-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.71
Rot. Bonds6

About 2-(6-amino-5,5-dimethylhexyl)-5-methylpyridazin-3-one

2-(6-amino-5,5-dimethylhexyl)-5-methylpyridazin-3-one (PubChem CID 106708476) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 2-(6-amino-5,5-dimethylhexyl)-5-methylpyridazin-3-one.

Molecular Properties

Compound Name2-(6-amino-5,5-dimethylhexyl)-5-methylpyridazin-3-one
PubChem CID106708476
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name2-(6-amino-5,5-dimethylhexyl)-5-methylpyridazin-3-one
SMILESCc1cnn(CCCCC(C)(C)CN)c(=O)c1
InChIInChI=1S/C13H23N3O/c1-11-8-12(17)16(15-9-11)7-5-4-6-13(2,3)10-14/h8-9H,4-7,10,14H2,1-3H3
InChIKeyDJJUBWXHTPGOEN-UHFFFAOYSA-N
XLogP1.71
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-5,5-dimethylhexyl)-5-methylpyridazin-3-one?
The IUPAC name of 2-(6-amino-5,5-dimethylhexyl)-5-methylpyridazin-3-one (CID 106708476) is 2-(6-amino-5,5-dimethylhexyl)-5-methylpyridazin-3-one.
What is the SMILES notation for 2-(6-amino-5,5-dimethylhexyl)-5-methylpyridazin-3-one?
The canonical SMILES for 2-(6-amino-5,5-dimethylhexyl)-5-methylpyridazin-3-one is Cc1cnn(CCCCC(C)(C)CN)c(=O)c1.
What is the InChIKey of 2-(6-amino-5,5-dimethylhexyl)-5-methylpyridazin-3-one?
The InChIKey is DJJUBWXHTPGOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-11-8-12(17)16(15-9-11)7-5-4-6-13(2,3)10-14/h8-9H,4-7,10,14H2,1-3H3.
What are the key properties of 2-(6-amino-5,5-dimethylhexyl)-5-methylpyridazin-3-one?
2-(6-amino-5,5-dimethylhexyl)-5-methylpyridazin-3-one has a molecular weight of 237.35 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-5,5-dimethylhexyl)-5-methylpyridazin-3-one is sourced from PubChem (CID 106708476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).