6-chloro-3-(2-cyclopropyl-6-methylphenoxy)-1-oxidopyridazin-1-ium

C14H13ClN2O2 — CID 22939955

IUPAC6-chloro-3-(2-cyclopropyl-6-methylphenoxy)-1-oxidopyridazin-1-ium
SMILESCc1cccc(C2CC2)c1Oc1ccc(Cl)[n+]([O-])n1
InChIInChI=1S/C14H13ClN2O2/c1-9-3-2-4-11(10-5-6-10)14(9)19-13-8-7-12(15)17(18)16-13/h2-4,7-8,10H,5-6H2,1H3
InChIKeyPHWLSNGXCBCSHD-UHFFFAOYSA-N
MW276.72 g/mol
LogP3.35
Rot. Bonds3

About 6-chloro-3-(2-cyclopropyl-6-methylphenoxy)-1-oxidopyridazin-1-ium

6-chloro-3-(2-cyclopropyl-6-methylphenoxy)-1-oxidopyridazin-1-ium (PubChem CID 22939955) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is 6-chloro-3-(2-cyclopropyl-6-methylphenoxy)-1-oxidopyridazin-1-ium.

Molecular Properties

Compound Name6-chloro-3-(2-cyclopropyl-6-methylphenoxy)-1-oxidopyridazin-1-ium
PubChem CID22939955
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Name6-chloro-3-(2-cyclopropyl-6-methylphenoxy)-1-oxidopyridazin-1-ium
SMILESCc1cccc(C2CC2)c1Oc1ccc(Cl)[n+]([O-])n1
InChIInChI=1S/C14H13ClN2O2/c1-9-3-2-4-11(10-5-6-10)14(9)19-13-8-7-12(15)17(18)16-13/h2-4,7-8,10H,5-6H2,1H3
InChIKeyPHWLSNGXCBCSHD-UHFFFAOYSA-N
XLogP3.35
TPSA49.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-chloro-3-(2-cyclopropyl-6-methylphenoxy)-1-oxidopyridazin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2-cyclopropyl-6-methylphenoxy)-1-oxidopyridazin-1-ium?
The IUPAC name of 6-chloro-3-(2-cyclopropyl-6-methylphenoxy)-1-oxidopyridazin-1-ium (CID 22939955) is 6-chloro-3-(2-cyclopropyl-6-methylphenoxy)-1-oxidopyridazin-1-ium.
What is the SMILES notation for 6-chloro-3-(2-cyclopropyl-6-methylphenoxy)-1-oxidopyridazin-1-ium?
The canonical SMILES for 6-chloro-3-(2-cyclopropyl-6-methylphenoxy)-1-oxidopyridazin-1-ium is Cc1cccc(C2CC2)c1Oc1ccc(Cl)[n+]([O-])n1.
What is the InChIKey of 6-chloro-3-(2-cyclopropyl-6-methylphenoxy)-1-oxidopyridazin-1-ium?
The InChIKey is PHWLSNGXCBCSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-9-3-2-4-11(10-5-6-10)14(9)19-13-8-7-12(15)17(18)16-13/h2-4,7-8,10H,5-6H2,1H3.
What are the key properties of 6-chloro-3-(2-cyclopropyl-6-methylphenoxy)-1-oxidopyridazin-1-ium?
6-chloro-3-(2-cyclopropyl-6-methylphenoxy)-1-oxidopyridazin-1-ium has a molecular weight of 276.72 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2-cyclopropyl-6-methylphenoxy)-1-oxidopyridazin-1-ium is sourced from PubChem (CID 22939955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).