5-amino-2-octylpyridazin-3-one

C12H21N3O — CID 103218208

IUPAC5-amino-2-octylpyridazin-3-one
SMILESCCCCCCCCn1ncc(N)cc1=O
InChIInChI=1S/C12H21N3O/c1-2-3-4-5-6-7-8-15-12(16)9-11(13)10-14-15/h9-10H,2-8,13H2,1H3
InChIKeyAAWXWTWOTYFYRX-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.19
Rot. Bonds7

About 5-amino-2-octylpyridazin-3-one

5-amino-2-octylpyridazin-3-one (PubChem CID 103218208) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 5-amino-2-octylpyridazin-3-one.

Molecular Properties

Compound Name5-amino-2-octylpyridazin-3-one
PubChem CID103218208
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name5-amino-2-octylpyridazin-3-one
SMILESCCCCCCCCn1ncc(N)cc1=O
InChIInChI=1S/C12H21N3O/c1-2-3-4-5-6-7-8-15-12(16)9-11(13)10-14-15/h9-10H,2-8,13H2,1H3
InChIKeyAAWXWTWOTYFYRX-UHFFFAOYSA-N
XLogP2.19
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.19
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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Related Compounds

N-(1-methyl-6-oxopyridazin-4-yl)propanamide
CID 170387108
5-(Dimethylamino)-2-(2-ethylhexyl)pyridazin-3-one
CID 72853311
5-Amino-2-nonylpyridazin-3-one
CID 103218165
5-Amino-2-heptylpyridazin-3-one
CID 103218166
5-Amino-2-hexylpyridazin-3-one
CID 103218167
5-Amino-2-(2-methylpropyl)pyridazin-3-one
CID 103218168
5-Amino-2-(cyclohexylmethyl)pyridazin-3-one
CID 103218173
5-Amino-2-dodecylpyridazin-3-one
CID 103218182
5-Amino-2-pent-3-ynylpyridazin-3-one
CID 103218205
5-Amino-2-[3-(dimethylamino)propyl]pyridazin-3-one
CID 103218206
5-Amino-2-propylpyridazin-3-one
CID 103218210
5-Amino-2-(2-methylbutyl)pyridazin-3-one
CID 103218224

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-octylpyridazin-3-one?
The IUPAC name of 5-amino-2-octylpyridazin-3-one (CID 103218208) is 5-amino-2-octylpyridazin-3-one.
What is the SMILES notation for 5-amino-2-octylpyridazin-3-one?
The canonical SMILES for 5-amino-2-octylpyridazin-3-one is CCCCCCCCn1ncc(N)cc1=O.
What is the InChIKey of 5-amino-2-octylpyridazin-3-one?
The InChIKey is AAWXWTWOTYFYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-2-3-4-5-6-7-8-15-12(16)9-11(13)10-14-15/h9-10H,2-8,13H2,1H3.
What are the key properties of 5-amino-2-octylpyridazin-3-one?
5-amino-2-octylpyridazin-3-one has a molecular weight of 223.32 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-octylpyridazin-3-one is sourced from PubChem (CID 103218208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).