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

C15H24BrN3O2 — CID 114394412

IUPAC2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-[methyl(propyl)amino]pyridazin-3-one
SMILESCCCN(C)c1cnn(CC2(CBr)CCOCC2)c(=O)c1
InChIInChI=1S/C15H24BrN3O2/c1-3-6-18(2)13-9-14(20)19(17-10-13)12-15(11-16)4-7-21-8-5-15/h9-10H,3-8,11-12H2,1-2H3
InChIKeyVFEPBADKPOXYPN-UHFFFAOYSA-N
MW358.28 g/mol
LogP2.28
Rot. Bonds6

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

2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-[methyl(propyl)amino]pyridazin-3-one (PubChem CID 114394412) has the molecular formula C15H24BrN3O2 and a molecular weight of 358.28 g/mol. Its IUPAC name is 2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-[methyl(propyl)amino]pyridazin-3-one.

Molecular Properties

Compound Name2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-[methyl(propyl)amino]pyridazin-3-one
PubChem CID114394412
Molecular FormulaC15H24BrN3O2
Molecular Weight358.28 g/mol
Exact Mass357.11
IUPAC Name2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-[methyl(propyl)amino]pyridazin-3-one
SMILESCCCN(C)c1cnn(CC2(CBr)CCOCC2)c(=O)c1
InChIInChI=1S/C15H24BrN3O2/c1-3-6-18(2)13-9-14(20)19(17-10-13)12-15(11-16)4-7-21-8-5-15/h9-10H,3-8,11-12H2,1-2H3
InChIKeyVFEPBADKPOXYPN-UHFFFAOYSA-N
XLogP2.28
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 52.28
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-[methyl(propyl)amino]pyridazin-3-one?
The IUPAC name of 2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-[methyl(propyl)amino]pyridazin-3-one (CID 114394412) is 2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-[methyl(propyl)amino]pyridazin-3-one.
What is the SMILES notation for 2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-[methyl(propyl)amino]pyridazin-3-one?
The canonical SMILES for 2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-[methyl(propyl)amino]pyridazin-3-one is CCCN(C)c1cnn(CC2(CBr)CCOCC2)c(=O)c1.
What is the InChIKey of 2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-[methyl(propyl)amino]pyridazin-3-one?
The InChIKey is VFEPBADKPOXYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3O2/c1-3-6-18(2)13-9-14(20)19(17-10-13)12-15(11-16)4-7-21-8-5-15/h9-10H,3-8,11-12H2,1-2H3.
What are the key properties of 2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-[methyl(propyl)amino]pyridazin-3-one?
2-[[4-(bromomethyl)oxan-4-yl]methyl]-5-[methyl(propyl)amino]pyridazin-3-one has a molecular weight of 358.28 g/mol, XLogP of 2.28, 6 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-[methyl(propyl)amino]pyridazin-3-one is sourced from PubChem (CID 114394412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).