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

C13H23N3O2 — CID 106708474

IUPAC2-(6-amino-5,5-dimethylhexyl)-6-methoxypyridazin-3-one
SMILESCOc1ccc(=O)n(CCCCC(C)(C)CN)n1
InChIInChI=1S/C13H23N3O2/c1-13(2,10-14)8-4-5-9-16-12(17)7-6-11(15-16)18-3/h6-7H,4-5,8-10,14H2,1-3H3
InChIKeyXKGGMQRVKDTBSC-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.41
Rot. Bonds7

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

2-(6-amino-5,5-dimethylhexyl)-6-methoxypyridazin-3-one (PubChem CID 106708474) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-(6-amino-5,5-dimethylhexyl)-6-methoxypyridazin-3-one.

Molecular Properties

Compound Name2-(6-amino-5,5-dimethylhexyl)-6-methoxypyridazin-3-one
PubChem CID106708474
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name2-(6-amino-5,5-dimethylhexyl)-6-methoxypyridazin-3-one
SMILESCOc1ccc(=O)n(CCCCC(C)(C)CN)n1
InChIInChI=1S/C13H23N3O2/c1-13(2,10-14)8-4-5-9-16-12(17)7-6-11(15-16)18-3/h6-7H,4-5,8-10,14H2,1-3H3
InChIKeyXKGGMQRVKDTBSC-UHFFFAOYSA-N
XLogP1.41
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-6-methoxypyridazin-3-one?
The IUPAC name of 2-(6-amino-5,5-dimethylhexyl)-6-methoxypyridazin-3-one (CID 106708474) is 2-(6-amino-5,5-dimethylhexyl)-6-methoxypyridazin-3-one.
What is the SMILES notation for 2-(6-amino-5,5-dimethylhexyl)-6-methoxypyridazin-3-one?
The canonical SMILES for 2-(6-amino-5,5-dimethylhexyl)-6-methoxypyridazin-3-one is COc1ccc(=O)n(CCCCC(C)(C)CN)n1.
What is the InChIKey of 2-(6-amino-5,5-dimethylhexyl)-6-methoxypyridazin-3-one?
The InChIKey is XKGGMQRVKDTBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-13(2,10-14)8-4-5-9-16-12(17)7-6-11(15-16)18-3/h6-7H,4-5,8-10,14H2,1-3H3.
What are the key properties of 2-(6-amino-5,5-dimethylhexyl)-6-methoxypyridazin-3-one?
2-(6-amino-5,5-dimethylhexyl)-6-methoxypyridazin-3-one has a molecular weight of 253.35 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-5,5-dimethylhexyl)-6-methoxypyridazin-3-one is sourced from PubChem (CID 106708474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).