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

C25H26ClN3O5 — CID 4714441

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

[[4-[(3-chloro-4-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate (PubChem CID 4714441) has the molecular formula C25H26ClN3O5 and a molecular weight of 483.95 g/mol. Its IUPAC name is [[4-[(3-chloro-4-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate.

Molecular Properties

• Compound Name: [[4-[(3-chloro-4-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate
• PubChem CID: 4714441
• Molecular Formula: C25H26ClN3O5
• Molecular Weight: 483.95 g/mol
• Exact Mass: 483.16
• IUPAC Name: [[4-[(3-chloro-4-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate
• SMILES: Cc1ccc(NC(=O)C23CCC(C)(C(=NOC(=O)c4cccc([N+](=O)[O-])c4)C2)C3(C)C)cc1Cl
• InChI: InChI=1S/C25H26ClN3O5/c1-15-8-9-17(13-19(15)26)27-22(31)25-11-10-24(4,23(25,2)3)20(14-25)28-34-21(30)16-6-5-7-18(12-16)29(32)33/h5-9,12-13H,10-11,14H2,1-4H3,(H,27,31)
• InChIKey: ONTCZDAINIFKJM-UHFFFAOYSA-N
• XLogP: 5.92
• 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	483.95
LogP ≤ 5	5.92
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-chloro-4-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate?

The IUPAC name of [[4-[(3-chloro-4-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate (CID 4714441) is [[4-[(3-chloro-4-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate.

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

The canonical SMILES for [[4-[(3-chloro-4-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate is Cc1ccc(NC(=O)C23CCC(C)(C(=NOC(=O)c4cccc([N+](=O)[O-])c4)C2)C3(C)C)cc1Cl.

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

The InChIKey is ONTCZDAINIFKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O5/c1-15-8-9-17(13-19(15)26)27-22(31)25-11-10-24(4,23(25,2)3)20(14-25)28-34-21(30)16-6-5-7-18(12-16)29(32)33/h5-9,12-13H,10-11,14H2,1-4H3,(H,27,31).

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

[[4-[(3-chloro-4-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate has a molecular weight of 483.95 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[(3-chloro-4-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate is sourced from PubChem (CID 4714441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).