3-benzyl-7-chloro-1-ethyl-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate

C16H14ClN3O2 — CID 1042774

IUPAC3-benzyl-7-chloro-1-ethyl-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate
SMILESCC[n+]1c([O-])c(Cc2ccccc2)c(=O)n2nc(Cl)ccc21
InChIInChI=1S/C16H14ClN3O2/c1-2-19-14-9-8-13(17)18-20(14)16(22)12(15(19)21)10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3
InChIKeyYGCUXOXAYAWVGB-UHFFFAOYSA-N
MW315.76 g/mol
LogP1.32
Rot. Bonds3

About 3-benzyl-7-chloro-1-ethyl-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate

3-benzyl-7-chloro-1-ethyl-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate (PubChem CID 1042774) has the molecular formula C16H14ClN3O2 and a molecular weight of 315.76 g/mol. Its IUPAC name is 3-benzyl-7-chloro-1-ethyl-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate.

Molecular Properties

Compound Name3-benzyl-7-chloro-1-ethyl-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate
PubChem CID1042774
Molecular FormulaC16H14ClN3O2
Molecular Weight315.76 g/mol
Exact Mass315.08
IUPAC Name3-benzyl-7-chloro-1-ethyl-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate
SMILESCC[n+]1c([O-])c(Cc2ccccc2)c(=O)n2nc(Cl)ccc21
InChIInChI=1S/C16H14ClN3O2/c1-2-19-14-9-8-13(17)18-20(14)16(22)12(15(19)21)10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3
InChIKeyYGCUXOXAYAWVGB-UHFFFAOYSA-N
XLogP1.32
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-chloro-1-ethyl-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate?
The IUPAC name of 3-benzyl-7-chloro-1-ethyl-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate (CID 1042774) is 3-benzyl-7-chloro-1-ethyl-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate.
What is the SMILES notation for 3-benzyl-7-chloro-1-ethyl-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate?
The canonical SMILES for 3-benzyl-7-chloro-1-ethyl-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate is CC[n+]1c([O-])c(Cc2ccccc2)c(=O)n2nc(Cl)ccc21.
What is the InChIKey of 3-benzyl-7-chloro-1-ethyl-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate?
The InChIKey is YGCUXOXAYAWVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2/c1-2-19-14-9-8-13(17)18-20(14)16(22)12(15(19)21)10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3.
What are the key properties of 3-benzyl-7-chloro-1-ethyl-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate?
3-benzyl-7-chloro-1-ethyl-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate has a molecular weight of 315.76 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-chloro-1-ethyl-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate is sourced from PubChem (CID 1042774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).