1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid

C16H18Cl2N4O6 — CID 70552512

About 1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid

1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid (PubChem CID 70552512) has the molecular formula C16H18Cl2N4O6 and a molecular weight of 433.25 g/mol. Its IUPAC name is 1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid.

Molecular Properties

• Compound Name: 1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid
• PubChem CID: 70552512
• Molecular Formula: C16H18Cl2N4O6
• Molecular Weight: 433.25 g/mol
• Exact Mass: 432.06
• IUPAC Name: 1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid
• SMILES: C=CCOCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1.O=[N+]([O-])O
• InChI: InChI=1S/C16H17Cl2N3O3.HNO3/c1-2-5-22-7-13-8-23-16(24-13,9-21-11-19-10-20-21)14-4-3-12(17)6-15(14)18;2-1(3)4/h2-4,6,10-11,13H,1,5,7-9H2;(H,2,3,4)
• InChIKey: FNMHVUNMVANQGW-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 121.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.25
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid?

The IUPAC name of 1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid (CID 70552512) is 1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid.

What is the SMILES notation for 1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid?

The canonical SMILES for 1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid is C=CCOCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1.O=[N+]([O-])O.

What is the InChIKey of 1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid?

The InChIKey is FNMHVUNMVANQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N3O3.HNO3/c1-2-5-22-7-13-8-23-16(24-13,9-21-11-19-10-20-21)14-4-3-12(17)6-15(14)18;2-1(3)4/h2-4,6,10-11,13H,1,5,7-9H2;(H,2,3,4).

What are the key properties of 1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid?

1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid has a molecular weight of 433.25 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid is sourced from PubChem (CID 70552512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).