2-(butoxymethyl)-4,5-dichloropyridazin-3-one

C9H12Cl2N2O2 — CID 70995502

IUPAC2-(butoxymethyl)-4,5-dichloropyridazin-3-one
SMILESCCCCOCn1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C9H12Cl2N2O2/c1-2-3-4-15-6-13-9(14)8(11)7(10)5-12-13/h5H,2-4,6H2,1H3
InChIKeyWOYPSBKPTBEKED-UHFFFAOYSA-N
MW251.11 g/mol
LogP2.32
Rot. Bonds5

About 2-(butoxymethyl)-4,5-dichloropyridazin-3-one

2-(butoxymethyl)-4,5-dichloropyridazin-3-one (PubChem CID 70995502) has the molecular formula C9H12Cl2N2O2 and a molecular weight of 251.11 g/mol. Its IUPAC name is 2-(butoxymethyl)-4,5-dichloropyridazin-3-one.

Molecular Properties

Compound Name2-(butoxymethyl)-4,5-dichloropyridazin-3-one
PubChem CID70995502
Molecular FormulaC9H12Cl2N2O2
Molecular Weight251.11 g/mol
Exact Mass250.03
IUPAC Name2-(butoxymethyl)-4,5-dichloropyridazin-3-one
SMILESCCCCOCn1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C9H12Cl2N2O2/c1-2-3-4-15-6-13-9(14)8(11)7(10)5-12-13/h5H,2-4,6H2,1H3
InChIKeyWOYPSBKPTBEKED-UHFFFAOYSA-N
XLogP2.32
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.11
LogP ≤ 52.32
H-Bond Donors ≤ 50
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-(butoxymethyl)-4,5-dichloropyridazin-3-one?
The IUPAC name of 2-(butoxymethyl)-4,5-dichloropyridazin-3-one (CID 70995502) is 2-(butoxymethyl)-4,5-dichloropyridazin-3-one.
What is the SMILES notation for 2-(butoxymethyl)-4,5-dichloropyridazin-3-one?
The canonical SMILES for 2-(butoxymethyl)-4,5-dichloropyridazin-3-one is CCCCOCn1ncc(Cl)c(Cl)c1=O.
What is the InChIKey of 2-(butoxymethyl)-4,5-dichloropyridazin-3-one?
The InChIKey is WOYPSBKPTBEKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2N2O2/c1-2-3-4-15-6-13-9(14)8(11)7(10)5-12-13/h5H,2-4,6H2,1H3.
What are the key properties of 2-(butoxymethyl)-4,5-dichloropyridazin-3-one?
2-(butoxymethyl)-4,5-dichloropyridazin-3-one has a molecular weight of 251.11 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxymethyl)-4,5-dichloropyridazin-3-one is sourced from PubChem (CID 70995502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).