3-(4-chlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2,4-dichlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3,5-dichlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2,4-dimethoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3,5-dimethoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;8-methyl-3-pyridin-3-yl-2H-1,3-benzoxazin-3-ium

C155H147Cl5N12O17+10 — CID 157326881

About 3-(4-chlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2,4-dichlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3,5-dichlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2,4-dimethoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3,5-dimethoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;8-methyl-3-pyridin-3-yl-2H-1,3-benzoxazin-3-ium

3-(4-chlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2,4-dichlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3,5-dichlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2,4-dimethoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3,5-dimethoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;8-methyl-3-pyridin-3-yl-2H-1,3-benzoxazin-3-ium (PubChem CID 157326881) has the molecular formula C155H147Cl5N12O17+10 and a molecular weight of 2627.21 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2,4-dichlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3,5-dichlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2,4-dimethoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3,5-dimethoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;8-methyl-3-pyridin-3-yl-2H-1,3-benzoxazin-3-ium.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2,4-dichlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3,5-dichlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2,4-dimethoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3,5-dimethoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;8-methyl-3-pyridin-3-yl-2H-1,3-benzoxazin-3-ium
• PubChem CID: 157326881
• Molecular Formula: C155H147Cl5N12O17+10
• Molecular Weight: 2627.21 g/mol
• Exact Mass: 2622.94
• IUPAC Name: 3-(4-chlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2,4-dichlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3,5-dichlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2,4-dimethoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3,5-dimethoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;8-methyl-3-pyridin-3-yl-2H-1,3-benzoxazin-3-ium
• SMILES: COc1cc(OC)cc([N+]2=Cc3cccc(C)c3OC2)c1.COc1ccc([N+]2=Cc3cccc(C)c3OC2)c(OC)c1.COc1ccc([N+]2=Cc3cccc(C)c3OC2)cc1.COc1cccc([N+]2=Cc3cccc(C)c3OC2)c1.COc1ccccc1[N+]1=Cc2cccc(C)c2OC1.Cc1cccc2c1OC[N+](c1cc(Cl)cc(Cl)c1)=C2.Cc1cccc2c1OC[N+](c1ccc(Cl)cc1)=C2.Cc1cccc2c1OC[N+](c1ccc(Cl)cc1Cl)=C2.Cc1cccc2c1OC[N+](c1ccccn1)=C2.Cc1cccc2c1OC[N+](c1cccnc1)=C2
• InChI: InChI=1S/2C17H18NO3.3C16H16NO2.2C15H12Cl2NO.C15H13ClNO.2C14H13N2O/c1-12-5-4-6-13-10-18(11-21-17(12)13)14-7-15(19-2)9-16(8-14)20-3;1-12-5-4-6-13-10-18(11-21-17(12)13)15-8-7-14(19-2)9-16(15)20-3;1-12-5-3-6-13-10-17(11-19-16(12)13)14-7-4-8-15(9-14)18-2;1-12-6-5-7-13-10-17(11-19-16(12)13)14-8-3-4-9-15(14)18-2;1-12-4-3-5-13-10-17(11-19-16(12)13)14-6-8-15(18-2)9-7-14;1-10-3-2-4-11-8-18(9-19-15(10)11)14-6-12(16)5-13(17)7-14;1-10-3-2-4-11-8-18(9-19-15(10)11)14-6-5-12(16)7-13(14)17;1-11-3-2-4-12-9-17(10-18-15(11)12)14-7-5-13(16)6-8-14;1-11-4-2-5-12-9-16(10-17-14(11)12)13-6-3-7-15-8-13;1-11-5-4-6-12-9-16(10-17-14(11)12)13-7-2-3-8-15-13/h2*4-10H,11H2,1-3H3;3*3-10H,11H2,1-2H3;2*2-8H,9H2,1H3;2-9H,10H2,1H3;2*2-9H,10H2,1H3/q10*+1
• InChIKey: SCSZAADOAVGHDT-UHFFFAOYSA-N
• XLogP: 33.20
• TPSA: 212.79 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2627.21
LogP ≤ 5	33.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2,4-dichlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3,5-dichlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2,4-dimethoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3,5-dimethoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;8-methyl-3-pyridin-3-yl-2H-1,3-benzoxazin-3-ium?

The IUPAC name of 3-(4-chlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2,4-dichlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3,5-dichlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2,4-dimethoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3,5-dimethoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;8-methyl-3-pyridin-3-yl-2H-1,3-benzoxazin-3-ium (CID 157326881) is 3-(4-chlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2,4-dichlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3,5-dichlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2,4-dimethoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3,5-dimethoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;8-methyl-3-pyridin-3-yl-2H-1,3-benzoxazin-3-ium.

What is the SMILES notation for 3-(4-chlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2,4-dichlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3,5-dichlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2,4-dimethoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3,5-dimethoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;8-methyl-3-pyridin-3-yl-2H-1,3-benzoxazin-3-ium?

The canonical SMILES for 3-(4-chlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2,4-dichlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3,5-dichlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2,4-dimethoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3,5-dimethoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;8-methyl-3-pyridin-3-yl-2H-1,3-benzoxazin-3-ium is COc1cc(OC)cc([N+]2=Cc3cccc(C)c3OC2)c1.COc1ccc([N+]2=Cc3cccc(C)c3OC2)c(OC)c1.COc1ccc([N+]2=Cc3cccc(C)c3OC2)cc1.COc1cccc([N+]2=Cc3cccc(C)c3OC2)c1.COc1ccccc1[N+]1=Cc2cccc(C)c2OC1.Cc1cccc2c1OC[N+](c1cc(Cl)cc(Cl)c1)=C2.Cc1cccc2c1OC[N+](c1ccc(Cl)cc1)=C2.Cc1cccc2c1OC[N+](c1ccc(Cl)cc1Cl)=C2.Cc1cccc2c1OC[N+](c1ccccn1)=C2.Cc1cccc2c1OC[N+](c1cccnc1)=C2.

What is the InChIKey of 3-(4-chlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2,4-dichlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3,5-dichlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2,4-dimethoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3,5-dimethoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;8-methyl-3-pyridin-3-yl-2H-1,3-benzoxazin-3-ium?

The InChIKey is SCSZAADOAVGHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H18NO3.3C16H16NO2.2C15H12Cl2NO.C15H13ClNO.2C14H13N2O/c1-12-5-4-6-13-10-18(11-21-17(12)13)14-7-15(19-2)9-16(8-14)20-3;1-12-5-4-6-13-10-18(11-21-17(12)13)15-8-7-14(19-2)9-16(15)20-3;1-12-5-3-6-13-10-17(11-19-16(12)13)14-7-4-8-15(9-14)18-2;1-12-6-5-7-13-10-17(11-19-16(12)13)14-8-3-4-9-15(14)18-2;1-12-4-3-5-13-10-17(11-19-16(12)13)14-6-8-15(18-2)9-7-14;1-10-3-2-4-11-8-18(9-19-15(10)11)14-6-12(16)5-13(17)7-14;1-10-3-2-4-11-8-18(9-19-15(10)11)14-6-5-12(16)7-13(14)17;1-11-3-2-4-12-9-17(10-18-15(11)12)14-7-5-13(16)6-8-14;1-11-4-2-5-12-9-16(10-17-14(11)12)13-6-3-7-15-8-13;1-11-5-4-6-12-9-16(10-17-14(11)12)13-7-2-3-8-15-13/h2*4-10H,11H2,1-3H3;3*3-10H,11H2,1-2H3;2*2-8H,9H2,1H3;2-9H,10H2,1H3;2*2-9H,10H2,1H3/q10*+1.

What are the key properties of 3-(4-chlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2,4-dichlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3,5-dichlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2,4-dimethoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3,5-dimethoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;8-methyl-3-pyridin-3-yl-2H-1,3-benzoxazin-3-ium?

3-(4-chlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2,4-dichlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3,5-dichlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2,4-dimethoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3,5-dimethoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;8-methyl-3-pyridin-3-yl-2H-1,3-benzoxazin-3-ium has a molecular weight of 2627.21 g/mol, XLogP of 33.20, 17 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2,4-dichlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3,5-dichlorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2,4-dimethoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3,5-dimethoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(2-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(3-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;8-methyl-3-pyridin-3-yl-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 157326881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).