(2E)-2-[(E)-(1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid

C20H28N2O4 — CID 20782866

About (2E)-2-[(E)-(1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid

(2E)-2-[(E)-(1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 20782866) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is (2E)-2-[(E)-(1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

• Compound Name: (2E)-2-[(E)-(1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid
• PubChem CID: 20782866
• Molecular Formula: C20H28N2O4
• Molecular Weight: 360.45 g/mol
• Exact Mass: 360.20
• IUPAC Name: (2E)-2-[(E)-(1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid
• SMILES: CC1(C)C2CCC1(C(=O)O)/C(=N/N=C1\CC3CCC1(C(=O)O)C3(C)C)C2
• InChI: InChI=1S/C20H28N2O4/c1-17(2)11-5-7-19(17,15(23)24)13(9-11)21-22-14-10-12-6-8-20(14,16(25)26)18(12,3)4/h11-12H,5-10H2,1-4H3,(H,23,24)(H,25,26)/b21-13+,22-14+
• InChIKey: LRKSMRDFDQPWSU-JFMUQQRKSA-N
• XLogP: 3.61
• TPSA: 99.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.45
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-(1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid?

The IUPAC name of (2E)-2-[(E)-(1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid (CID 20782866) is (2E)-2-[(E)-(1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid.

What is the SMILES notation for (2E)-2-[(E)-(1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid?

The canonical SMILES for (2E)-2-[(E)-(1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid is CC1(C)C2CCC1(C(=O)O)/C(=N/N=C1\CC3CCC1(C(=O)O)C3(C)C)C2.

What is the InChIKey of (2E)-2-[(E)-(1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid?

The InChIKey is LRKSMRDFDQPWSU-JFMUQQRKSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-17(2)11-5-7-19(17,15(23)24)13(9-11)21-22-14-10-12-6-8-20(14,16(25)26)18(12,3)4/h11-12H,5-10H2,1-4H3,(H,23,24)(H,25,26)/b21-13+,22-14+.

What are the key properties of (2E)-2-[(E)-(1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid?

(2E)-2-[(E)-(1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 360.45 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-(1-carboxy-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 20782866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).