2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-[ethyl(methyl)amino]pyridazin-3-one

C14H22BrN3O2 — CID 114394343

IUPAC2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-[ethyl(methyl)amino]pyridazin-3-one
SMILESCCN(C)c1cnn(CC2(CBr)CCOCC2)c(=O)c1
InChIInChI=1S/C14H22BrN3O2/c1-3-17(2)12-8-13(19)18(16-9-12)11-14(10-15)4-6-20-7-5-14/h8-9H,3-7,10-11H2,1-2H3
InChIKeyQREDZVJFQWJAPG-UHFFFAOYSA-N
MW344.25 g/mol
LogP1.89
Rot. Bonds5

About 2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-[ethyl(methyl)amino]pyridazin-3-one

2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-[ethyl(methyl)amino]pyridazin-3-one (PubChem CID 114394343) has the molecular formula C14H22BrN3O2 and a molecular weight of 344.25 g/mol. Its IUPAC name is 2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-[ethyl(methyl)amino]pyridazin-3-one.

Molecular Properties

Compound Name2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-[ethyl(methyl)amino]pyridazin-3-one
PubChem CID114394343
Molecular FormulaC14H22BrN3O2
Molecular Weight344.25 g/mol
Exact Mass343.09
IUPAC Name2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-[ethyl(methyl)amino]pyridazin-3-one
SMILESCCN(C)c1cnn(CC2(CBr)CCOCC2)c(=O)c1
InChIInChI=1S/C14H22BrN3O2/c1-3-17(2)12-8-13(19)18(16-9-12)11-14(10-15)4-6-20-7-5-14/h8-9H,3-7,10-11H2,1-2H3
InChIKeyQREDZVJFQWJAPG-UHFFFAOYSA-N
XLogP1.89
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-[ethyl(methyl)amino]pyridazin-3-one?
The IUPAC name of 2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-[ethyl(methyl)amino]pyridazin-3-one (CID 114394343) is 2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-[ethyl(methyl)amino]pyridazin-3-one.
What is the SMILES notation for 2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-[ethyl(methyl)amino]pyridazin-3-one?
The canonical SMILES for 2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-[ethyl(methyl)amino]pyridazin-3-one is CCN(C)c1cnn(CC2(CBr)CCOCC2)c(=O)c1.
What is the InChIKey of 2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-[ethyl(methyl)amino]pyridazin-3-one?
The InChIKey is QREDZVJFQWJAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O2/c1-3-17(2)12-8-13(19)18(16-9-12)11-14(10-15)4-6-20-7-5-14/h8-9H,3-7,10-11H2,1-2H3.
What are the key properties of 2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-[ethyl(methyl)amino]pyridazin-3-one?
2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-[ethyl(methyl)amino]pyridazin-3-one has a molecular weight of 344.25 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-[ethyl(methyl)amino]pyridazin-3-one is sourced from PubChem (CID 114394343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).