4-(4,5-dimethoxy-2-nitrobenzoyl)-3-(2-methyl-1-propan-2-yloxycarbonyloxypropyl)-1,2-dihydrotriazole-5-carboxylic acid

C20H26N4O10 — CID 150874697

About 4-(4,5-dimethoxy-2-nitrobenzoyl)-3-(2-methyl-1-propan-2-yloxycarbonyloxypropyl)-1,2-dihydrotriazole-5-carboxylic acid

4-(4,5-dimethoxy-2-nitrobenzoyl)-3-(2-methyl-1-propan-2-yloxycarbonyloxypropyl)-1,2-dihydrotriazole-5-carboxylic acid (PubChem CID 150874697) has the molecular formula C20H26N4O10 and a molecular weight of 482.45 g/mol. Its IUPAC name is 4-(4,5-dimethoxy-2-nitrobenzoyl)-3-(2-methyl-1-propan-2-yloxycarbonyloxypropyl)-1,2-dihydrotriazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-(4,5-dimethoxy-2-nitrobenzoyl)-3-(2-methyl-1-propan-2-yloxycarbonyloxypropyl)-1,2-dihydrotriazole-5-carboxylic acid
• PubChem CID: 150874697
• Molecular Formula: C20H26N4O10
• Molecular Weight: 482.45 g/mol
• Exact Mass: 482.16
• IUPAC Name: 4-(4,5-dimethoxy-2-nitrobenzoyl)-3-(2-methyl-1-propan-2-yloxycarbonyloxypropyl)-1,2-dihydrotriazole-5-carboxylic acid
• SMILES: COc1cc(C(=O)C2=C(C(=O)O)NNN2C(OC(=O)OC(C)C)C(C)C)c([N+](=O)[O-])cc1OC
• InChI: InChI=1S/C20H26N4O10/c1-9(2)18(34-20(28)33-10(3)4)23-16(15(19(26)27)21-22-23)17(25)11-7-13(31-5)14(32-6)8-12(11)24(29)30/h7-10,18,21-22H,1-6H3,(H,26,27)
• InChIKey: KUTGMYQXTHBNJW-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 178.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.45
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 4-(4,5-dimethoxy-2-nitrobenzoyl)-3-(2-methyl-1-propan-2-yloxycarbonyloxypropyl)-1,2-dihydrotriazole-5-carboxylic acid?

The IUPAC name of 4-(4,5-dimethoxy-2-nitrobenzoyl)-3-(2-methyl-1-propan-2-yloxycarbonyloxypropyl)-1,2-dihydrotriazole-5-carboxylic acid (CID 150874697) is 4-(4,5-dimethoxy-2-nitrobenzoyl)-3-(2-methyl-1-propan-2-yloxycarbonyloxypropyl)-1,2-dihydrotriazole-5-carboxylic acid.

What is the SMILES notation for 4-(4,5-dimethoxy-2-nitrobenzoyl)-3-(2-methyl-1-propan-2-yloxycarbonyloxypropyl)-1,2-dihydrotriazole-5-carboxylic acid?

The canonical SMILES for 4-(4,5-dimethoxy-2-nitrobenzoyl)-3-(2-methyl-1-propan-2-yloxycarbonyloxypropyl)-1,2-dihydrotriazole-5-carboxylic acid is COc1cc(C(=O)C2=C(C(=O)O)NNN2C(OC(=O)OC(C)C)C(C)C)c([N+](=O)[O-])cc1OC.

What is the InChIKey of 4-(4,5-dimethoxy-2-nitrobenzoyl)-3-(2-methyl-1-propan-2-yloxycarbonyloxypropyl)-1,2-dihydrotriazole-5-carboxylic acid?

The InChIKey is KUTGMYQXTHBNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O10/c1-9(2)18(34-20(28)33-10(3)4)23-16(15(19(26)27)21-22-23)17(25)11-7-13(31-5)14(32-6)8-12(11)24(29)30/h7-10,18,21-22H,1-6H3,(H,26,27).

What are the key properties of 4-(4,5-dimethoxy-2-nitrobenzoyl)-3-(2-methyl-1-propan-2-yloxycarbonyloxypropyl)-1,2-dihydrotriazole-5-carboxylic acid?

4-(4,5-dimethoxy-2-nitrobenzoyl)-3-(2-methyl-1-propan-2-yloxycarbonyloxypropyl)-1,2-dihydrotriazole-5-carboxylic acid has a molecular weight of 482.45 g/mol, XLogP of 1.96, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4,5-dimethoxy-2-nitrobenzoyl)-3-(2-methyl-1-propan-2-yloxycarbonyloxypropyl)-1,2-dihydrotriazole-5-carboxylic acid is sourced from PubChem (CID 150874697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).