1-(4-chloro-3-nitrophenyl)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine

C20H10Cl3N3O3 — CID 3998271

About 1-(4-chloro-3-nitrophenyl)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine

1-(4-chloro-3-nitrophenyl)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine (PubChem CID 3998271) has the molecular formula C20H10Cl3N3O3 and a molecular weight of 446.68 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine.

Molecular Properties

• Compound Name: 1-(4-chloro-3-nitrophenyl)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine
• PubChem CID: 3998271
• Molecular Formula: C20H10Cl3N3O3
• Molecular Weight: 446.68 g/mol
• Exact Mass: 444.98
• IUPAC Name: 1-(4-chloro-3-nitrophenyl)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine
• SMILES: O=[N+]([O-])c1cc(/C=N/c2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)ccc1Cl
• InChI: InChI=1S/C20H10Cl3N3O3/c21-12-2-4-14(16(23)8-12)20-25-17-9-13(3-6-19(17)29-20)24-10-11-1-5-15(22)18(7-11)26(27)28/h1-10H/b24-10+
• InChIKey: RRYSWENITSUWEL-YSURURNPSA-N
• XLogP: 7.11
• TPSA: 81.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.68
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 1-(4-chloro-3-nitrophenyl)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine?

The IUPAC name of 1-(4-chloro-3-nitrophenyl)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine (CID 3998271) is 1-(4-chloro-3-nitrophenyl)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine.

What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine?

The canonical SMILES for 1-(4-chloro-3-nitrophenyl)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine is O=[N+]([O-])c1cc(/C=N/c2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)ccc1Cl.

What is the InChIKey of 1-(4-chloro-3-nitrophenyl)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine?

The InChIKey is RRYSWENITSUWEL-YSURURNPSA-N. The full InChI is InChI=1S/C20H10Cl3N3O3/c21-12-2-4-14(16(23)8-12)20-25-17-9-13(3-6-19(17)29-20)24-10-11-1-5-15(22)18(7-11)26(27)28/h1-10H/b24-10+.

What are the key properties of 1-(4-chloro-3-nitrophenyl)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine?

1-(4-chloro-3-nitrophenyl)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine has a molecular weight of 446.68 g/mol, XLogP of 7.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-3-nitrophenyl)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine is sourced from PubChem (CID 3998271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).