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

C26H29N3O5 — CID 4714082

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

[[4-[(3,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-nitrobenzoate (PubChem CID 4714082) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is [[4-[(3,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [[4-[(3,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-nitrobenzoate
• PubChem CID: 4714082
• Molecular Formula: C26H29N3O5
• Molecular Weight: 463.53 g/mol
• Exact Mass: 463.21
• IUPAC Name: [[4-[(3,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-nitrobenzoate
• SMILES: Cc1cc(C)cc(NC(=O)C23CCC(C)(C(=NOC(=O)c4ccc([N+](=O)[O-])cc4)C2)C3(C)C)c1
• InChI: InChI=1S/C26H29N3O5/c1-16-12-17(2)14-19(13-16)27-23(31)26-11-10-25(5,24(26,3)4)21(15-26)28-34-22(30)18-6-8-20(9-7-18)29(32)33/h6-9,12-14H,10-11,15H2,1-5H3,(H,27,31)
• InChIKey: CVKHOPMVPHAIBR-UHFFFAOYSA-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 [[4-[(3,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-nitrobenzoate?

The IUPAC name of [[4-[(3,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-nitrobenzoate (CID 4714082) is [[4-[(3,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-nitrobenzoate.

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

The canonical SMILES for [[4-[(3,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-nitrobenzoate is Cc1cc(C)cc(NC(=O)C23CCC(C)(C(=NOC(=O)c4ccc([N+](=O)[O-])cc4)C2)C3(C)C)c1.

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

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

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

[[4-[(3,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-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 [[4-[(3,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-nitrobenzoate is sourced from PubChem (CID 4714082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).