[(Z)-[4-[(2,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate

C26H29N3O5 — CID 6198294

About [(Z)-[4-[(2,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate

[(Z)-[4-[(2,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate (PubChem CID 6198294) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is [(Z)-[4-[(2,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate.

Molecular Properties

• Compound Name: [(Z)-[4-[(2,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate
• PubChem CID: 6198294
• Molecular Formula: C26H29N3O5
• Molecular Weight: 463.53 g/mol
• Exact Mass: 463.21
• IUPAC Name: [(Z)-[4-[(2,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate
• SMILES: Cc1ccc(C)c(NC(=O)C23CCC(C)(/C(=N\OC(=O)c4cccc([N+](=O)[O-])c4)C2)C3(C)C)c1
• InChI: InChI=1S/C26H29N3O5/c1-16-9-10-17(2)20(13-16)27-23(31)26-12-11-25(5,24(26,3)4)21(15-26)28-34-22(30)18-7-6-8-19(14-18)29(32)33/h6-10,13-14H,11-12,15H2,1-5H3,(H,27,31)/b28-21-
• InChIKey: PDKRFCAVDARXOW-HFTWOUSFSA-N
• XLogP: 5.58
• TPSA: 110.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.53
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[4-[(2,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate?

The IUPAC name of [(Z)-[4-[(2,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate (CID 6198294) is [(Z)-[4-[(2,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate.

What is the SMILES notation for [(Z)-[4-[(2,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate?

The canonical SMILES for [(Z)-[4-[(2,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate is Cc1ccc(C)c(NC(=O)C23CCC(C)(/C(=N\OC(=O)c4cccc([N+](=O)[O-])c4)C2)C3(C)C)c1.

What is the InChIKey of [(Z)-[4-[(2,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate?

The InChIKey is PDKRFCAVDARXOW-HFTWOUSFSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-16-9-10-17(2)20(13-16)27-23(31)26-12-11-25(5,24(26,3)4)21(15-26)28-34-22(30)18-7-6-8-19(14-18)29(32)33/h6-10,13-14H,11-12,15H2,1-5H3,(H,27,31)/b28-21-.

What are the key properties of [(Z)-[4-[(2,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate?

[(Z)-[4-[(2,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate has a molecular weight of 463.53 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[4-[(2,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate is sourced from PubChem (CID 6198294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).