2-(9-bromononyl)-5-[ethyl(methyl)amino]pyridazin-3-one

C16H28BrN3O — CID 105343198

IUPAC2-(9-bromononyl)-5-[ethyl(methyl)amino]pyridazin-3-one
SMILESCCN(C)c1cnn(CCCCCCCCCBr)c(=O)c1
InChIInChI=1S/C16H28BrN3O/c1-3-19(2)15-13-16(21)20(18-14-15)12-10-8-6-4-5-7-9-11-17/h13-14H,3-12H2,1-2H3
InChIKeyBKHBKSNNNGVIAB-UHFFFAOYSA-N
MW358.32 g/mol
LogP3.83
Rot. Bonds11

About 2-(9-bromononyl)-5-[ethyl(methyl)amino]pyridazin-3-one

2-(9-bromononyl)-5-[ethyl(methyl)amino]pyridazin-3-one (PubChem CID 105343198) has the molecular formula C16H28BrN3O and a molecular weight of 358.32 g/mol. Its IUPAC name is 2-(9-bromononyl)-5-[ethyl(methyl)amino]pyridazin-3-one.

Molecular Properties

Compound Name2-(9-bromononyl)-5-[ethyl(methyl)amino]pyridazin-3-one
PubChem CID105343198
Molecular FormulaC16H28BrN3O
Molecular Weight358.32 g/mol
Exact Mass357.14
IUPAC Name2-(9-bromononyl)-5-[ethyl(methyl)amino]pyridazin-3-one
SMILESCCN(C)c1cnn(CCCCCCCCCBr)c(=O)c1
InChIInChI=1S/C16H28BrN3O/c1-3-19(2)15-13-16(21)20(18-14-15)12-10-8-6-4-5-7-9-11-17/h13-14H,3-12H2,1-2H3
InChIKeyBKHBKSNNNGVIAB-UHFFFAOYSA-N
XLogP3.83
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(9-bromononyl)-5-[ethyl(methyl)amino]pyridazin-3-one?
The IUPAC name of 2-(9-bromononyl)-5-[ethyl(methyl)amino]pyridazin-3-one (CID 105343198) is 2-(9-bromononyl)-5-[ethyl(methyl)amino]pyridazin-3-one.
What is the SMILES notation for 2-(9-bromononyl)-5-[ethyl(methyl)amino]pyridazin-3-one?
The canonical SMILES for 2-(9-bromononyl)-5-[ethyl(methyl)amino]pyridazin-3-one is CCN(C)c1cnn(CCCCCCCCCBr)c(=O)c1.
What is the InChIKey of 2-(9-bromononyl)-5-[ethyl(methyl)amino]pyridazin-3-one?
The InChIKey is BKHBKSNNNGVIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BrN3O/c1-3-19(2)15-13-16(21)20(18-14-15)12-10-8-6-4-5-7-9-11-17/h13-14H,3-12H2,1-2H3.
What are the key properties of 2-(9-bromononyl)-5-[ethyl(methyl)amino]pyridazin-3-one?
2-(9-bromononyl)-5-[ethyl(methyl)amino]pyridazin-3-one has a molecular weight of 358.32 g/mol, XLogP of 3.83, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-bromononyl)-5-[ethyl(methyl)amino]pyridazin-3-one is sourced from PubChem (CID 105343198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).