3-chloro-6-[[2-methoxy-5-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenyl]methyl]pyridazine

C22H20ClN3O4 — CID 23031262

About 3-chloro-6-[[2-methoxy-5-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenyl]methyl]pyridazine

3-chloro-6-[[2-methoxy-5-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenyl]methyl]pyridazine (PubChem CID 23031262) has the molecular formula C22H20ClN3O4 and a molecular weight of 425.87 g/mol. Its IUPAC name is 3-chloro-6-[[2-methoxy-5-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenyl]methyl]pyridazine.

Molecular Properties

• Compound Name: 3-chloro-6-[[2-methoxy-5-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenyl]methyl]pyridazine
• PubChem CID: 23031262
• Molecular Formula: C22H20ClN3O4
• Molecular Weight: 425.87 g/mol
• Exact Mass: 425.11
• IUPAC Name: 3-chloro-6-[[2-methoxy-5-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenyl]methyl]pyridazine
• SMILES: COc1ccc(Oc2c(C)cc([N+](=O)[O-])c3c2CCC3)cc1Cc1ccc(Cl)nn1
• InChI: InChI=1S/C22H20ClN3O4/c1-13-10-19(26(27)28)17-4-3-5-18(17)22(13)30-16-7-8-20(29-2)14(12-16)11-15-6-9-21(23)25-24-15/h6-10,12H,3-5,11H2,1-2H3
• InChIKey: AGPHZBXHICARNM-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 87.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.87
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[[2-methoxy-5-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenyl]methyl]pyridazine?

The IUPAC name of 3-chloro-6-[[2-methoxy-5-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenyl]methyl]pyridazine (CID 23031262) is 3-chloro-6-[[2-methoxy-5-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenyl]methyl]pyridazine.

What is the SMILES notation for 3-chloro-6-[[2-methoxy-5-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenyl]methyl]pyridazine?

The canonical SMILES for 3-chloro-6-[[2-methoxy-5-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenyl]methyl]pyridazine is COc1ccc(Oc2c(C)cc([N+](=O)[O-])c3c2CCC3)cc1Cc1ccc(Cl)nn1.

What is the InChIKey of 3-chloro-6-[[2-methoxy-5-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenyl]methyl]pyridazine?

The InChIKey is AGPHZBXHICARNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O4/c1-13-10-19(26(27)28)17-4-3-5-18(17)22(13)30-16-7-8-20(29-2)14(12-16)11-15-6-9-21(23)25-24-15/h6-10,12H,3-5,11H2,1-2H3.

What are the key properties of 3-chloro-6-[[2-methoxy-5-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenyl]methyl]pyridazine?

3-chloro-6-[[2-methoxy-5-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenyl]methyl]pyridazine has a molecular weight of 425.87 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-6-[[2-methoxy-5-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenyl]methyl]pyridazine is sourced from PubChem (CID 23031262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).