4-butoxy-1H-pyridazin-6-one

C8H12N2O2 — CID 71607389

IUPAC4-butoxy-1H-pyridazin-6-one
SMILESCCCCOc1cn[nH]c(=O)c1
InChIInChI=1S/C8H12N2O2/c1-2-3-4-12-7-5-8(11)10-9-6-7/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyLLXNBRVIZSFVIS-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.95
Rot. Bonds4

About 4-butoxy-1H-pyridazin-6-one

4-butoxy-1H-pyridazin-6-one (PubChem CID 71607389) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 4-butoxy-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-butoxy-1H-pyridazin-6-one
PubChem CID71607389
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name4-butoxy-1H-pyridazin-6-one
SMILESCCCCOc1cn[nH]c(=O)c1
InChIInChI=1S/C8H12N2O2/c1-2-3-4-12-7-5-8(11)10-9-6-7/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyLLXNBRVIZSFVIS-UHFFFAOYSA-N
XLogP0.95
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Methoxy-2,3-dihydropyridazin-3-one
CID 820664
5-ethoxypyridazin-3(2H)-one
CID 13103638
5-(2,2,2-trifluoroethoxy)pyridazin-3(2H)-one
CID 71607370
5-(2-fluoroethoxy)pyridazin-3(2H)-one
CID 71607373
5-(3,3,3-trifluoropropoxy)pyridazin-3(2H)-one
CID 71607378
4-(2,2,3,3-tetrafluoropropoxy)-1H-pyridazin-6-one
CID 103240408
4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridazin-6-one
CID 103241793
5-(2,2-Difluoroethoxy)pyridazin-3(2H)-one
CID 103241908
4-(4,4,4-trifluorobutoxy)-1H-pyridazin-6-one
CID 103241920
5-cyclobutoxypyridazin-3(2H)-one
CID 71607390
5-isopropoxypyridazin-3(2H)-one
CID 71607394
5-(cyclopentyloxy)pyridazin-3(2H)-one
CID 71607455

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-1H-pyridazin-6-one?
The IUPAC name of 4-butoxy-1H-pyridazin-6-one (CID 71607389) is 4-butoxy-1H-pyridazin-6-one.
What is the SMILES notation for 4-butoxy-1H-pyridazin-6-one?
The canonical SMILES for 4-butoxy-1H-pyridazin-6-one is CCCCOc1cn[nH]c(=O)c1.
What is the InChIKey of 4-butoxy-1H-pyridazin-6-one?
The InChIKey is LLXNBRVIZSFVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-2-3-4-12-7-5-8(11)10-9-6-7/h5-6H,2-4H2,1H3,(H,10,11).
What are the key properties of 4-butoxy-1H-pyridazin-6-one?
4-butoxy-1H-pyridazin-6-one has a molecular weight of 168.20 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-1H-pyridazin-6-one is sourced from PubChem (CID 71607389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).