6-chloro-3-[(E)-2-nitroethenyl]imidazo[1,2-b]pyridazine

C8H5ClN4O2 — CID 167450495

IUPAC6-chloro-3-[(E)-2-nitroethenyl]imidazo[1,2-b]pyridazine
SMILESO=[N+]([O-])/C=C/c1cnc2ccc(Cl)nn12
InChIInChI=1S/C8H5ClN4O2/c9-7-1-2-8-10-5-6(13(8)11-7)3-4-12(14)15/h1-5H/b4-3+
InChIKeyQRLQXNHUAFQSED-ONEGZZNKSA-N
MW224.61 g/mol
LogP1.63
Rot. Bonds2

About 6-chloro-3-[(E)-2-nitroethenyl]imidazo[1,2-b]pyridazine

6-chloro-3-[(E)-2-nitroethenyl]imidazo[1,2-b]pyridazine (PubChem CID 167450495) has the molecular formula C8H5ClN4O2 and a molecular weight of 224.61 g/mol. Its IUPAC name is 6-chloro-3-[(E)-2-nitroethenyl]imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name6-chloro-3-[(E)-2-nitroethenyl]imidazo[1,2-b]pyridazine
PubChem CID167450495
Molecular FormulaC8H5ClN4O2
Molecular Weight224.61 g/mol
Exact Mass224.01
IUPAC Name6-chloro-3-[(E)-2-nitroethenyl]imidazo[1,2-b]pyridazine
SMILESO=[N+]([O-])/C=C/c1cnc2ccc(Cl)nn12
InChIInChI=1S/C8H5ClN4O2/c9-7-1-2-8-10-5-6(13(8)11-7)3-4-12(14)15/h1-5H/b4-3+
InChIKeyQRLQXNHUAFQSED-ONEGZZNKSA-N
XLogP1.63
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.61
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(E)-2-nitroethenyl]imidazo[1,2-b]pyridazine?
The IUPAC name of 6-chloro-3-[(E)-2-nitroethenyl]imidazo[1,2-b]pyridazine (CID 167450495) is 6-chloro-3-[(E)-2-nitroethenyl]imidazo[1,2-b]pyridazine.
What is the SMILES notation for 6-chloro-3-[(E)-2-nitroethenyl]imidazo[1,2-b]pyridazine?
The canonical SMILES for 6-chloro-3-[(E)-2-nitroethenyl]imidazo[1,2-b]pyridazine is O=[N+]([O-])/C=C/c1cnc2ccc(Cl)nn12.
What is the InChIKey of 6-chloro-3-[(E)-2-nitroethenyl]imidazo[1,2-b]pyridazine?
The InChIKey is QRLQXNHUAFQSED-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H5ClN4O2/c9-7-1-2-8-10-5-6(13(8)11-7)3-4-12(14)15/h1-5H/b4-3+.
What are the key properties of 6-chloro-3-[(E)-2-nitroethenyl]imidazo[1,2-b]pyridazine?
6-chloro-3-[(E)-2-nitroethenyl]imidazo[1,2-b]pyridazine has a molecular weight of 224.61 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(E)-2-nitroethenyl]imidazo[1,2-b]pyridazine is sourced from PubChem (CID 167450495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).