4-(2-methoxy-4-nitrophenyl)-6-methyl-1-oxidopyridazin-1-ium

C12H11N3O4 — CID 66857993

IUPAC4-(2-methoxy-4-nitrophenyl)-6-methyl-1-oxidopyridazin-1-ium
SMILESCOc1cc([N+](=O)[O-])ccc1-c1cn[n+]([O-])c(C)c1
InChIInChI=1S/C12H11N3O4/c1-8-5-9(7-13-14(8)16)11-4-3-10(15(17)18)6-12(11)19-2/h3-7H,1-2H3
InChIKeyZOWZRKYKWLGMDF-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.61
Rot. Bonds3

About 4-(2-methoxy-4-nitrophenyl)-6-methyl-1-oxidopyridazin-1-ium

4-(2-methoxy-4-nitrophenyl)-6-methyl-1-oxidopyridazin-1-ium (PubChem CID 66857993) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 4-(2-methoxy-4-nitrophenyl)-6-methyl-1-oxidopyridazin-1-ium.

Molecular Properties

Compound Name4-(2-methoxy-4-nitrophenyl)-6-methyl-1-oxidopyridazin-1-ium
PubChem CID66857993
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name4-(2-methoxy-4-nitrophenyl)-6-methyl-1-oxidopyridazin-1-ium
SMILESCOc1cc([N+](=O)[O-])ccc1-c1cn[n+]([O-])c(C)c1
InChIInChI=1S/C12H11N3O4/c1-8-5-9(7-13-14(8)16)11-4-3-10(15(17)18)6-12(11)19-2/h3-7H,1-2H3
InChIKeyZOWZRKYKWLGMDF-UHFFFAOYSA-N
XLogP1.61
TPSA92.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-4-nitrophenyl)-6-methyl-1-oxidopyridazin-1-ium?
The IUPAC name of 4-(2-methoxy-4-nitrophenyl)-6-methyl-1-oxidopyridazin-1-ium (CID 66857993) is 4-(2-methoxy-4-nitrophenyl)-6-methyl-1-oxidopyridazin-1-ium.
What is the SMILES notation for 4-(2-methoxy-4-nitrophenyl)-6-methyl-1-oxidopyridazin-1-ium?
The canonical SMILES for 4-(2-methoxy-4-nitrophenyl)-6-methyl-1-oxidopyridazin-1-ium is COc1cc([N+](=O)[O-])ccc1-c1cn[n+]([O-])c(C)c1.
What is the InChIKey of 4-(2-methoxy-4-nitrophenyl)-6-methyl-1-oxidopyridazin-1-ium?
The InChIKey is ZOWZRKYKWLGMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-8-5-9(7-13-14(8)16)11-4-3-10(15(17)18)6-12(11)19-2/h3-7H,1-2H3.
What are the key properties of 4-(2-methoxy-4-nitrophenyl)-6-methyl-1-oxidopyridazin-1-ium?
4-(2-methoxy-4-nitrophenyl)-6-methyl-1-oxidopyridazin-1-ium has a molecular weight of 261.24 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-4-nitrophenyl)-6-methyl-1-oxidopyridazin-1-ium is sourced from PubChem (CID 66857993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).