[[1,7,7-trimethyl-4-[(4-nitrophenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate

C24H23Cl2N3O5 — CID 4714765

About [[1,7,7-trimethyl-4-[(4-nitrophenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate

[[1,7,7-trimethyl-4-[(4-nitrophenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate (PubChem CID 4714765) has the molecular formula C24H23Cl2N3O5 and a molecular weight of 504.37 g/mol. Its IUPAC name is [[1,7,7-trimethyl-4-[(4-nitrophenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate.

Molecular Properties

• Compound Name: [[1,7,7-trimethyl-4-[(4-nitrophenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate
• PubChem CID: 4714765
• Molecular Formula: C24H23Cl2N3O5
• Molecular Weight: 504.37 g/mol
• Exact Mass: 503.10
• IUPAC Name: [[1,7,7-trimethyl-4-[(4-nitrophenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate
• SMILES: CC12CCC(C(=O)Nc3ccc([N+](=O)[O-])cc3)(CC1=NOC(=O)c1ccc(Cl)cc1Cl)C2(C)C
• InChI: InChI=1S/C24H23Cl2N3O5/c1-22(2)23(3)10-11-24(22,21(31)27-15-5-7-16(8-6-15)29(32)33)13-19(23)28-34-20(30)17-9-4-14(25)12-18(17)26/h4-9,12H,10-11,13H2,1-3H3,(H,27,31)
• InChIKey: UYWCUJPIZVWUJI-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 110.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.37
LogP ≤ 5	6.27
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 [[1,7,7-trimethyl-4-[(4-nitrophenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate?

The IUPAC name of [[1,7,7-trimethyl-4-[(4-nitrophenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate (CID 4714765) is [[1,7,7-trimethyl-4-[(4-nitrophenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate.

What is the SMILES notation for [[1,7,7-trimethyl-4-[(4-nitrophenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate?

The canonical SMILES for [[1,7,7-trimethyl-4-[(4-nitrophenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate is CC12CCC(C(=O)Nc3ccc([N+](=O)[O-])cc3)(CC1=NOC(=O)c1ccc(Cl)cc1Cl)C2(C)C.

What is the InChIKey of [[1,7,7-trimethyl-4-[(4-nitrophenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate?

The InChIKey is UYWCUJPIZVWUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O5/c1-22(2)23(3)10-11-24(22,21(31)27-15-5-7-16(8-6-15)29(32)33)13-19(23)28-34-20(30)17-9-4-14(25)12-18(17)26/h4-9,12H,10-11,13H2,1-3H3,(H,27,31).

What are the key properties of [[1,7,7-trimethyl-4-[(4-nitrophenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate?

[[1,7,7-trimethyl-4-[(4-nitrophenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate has a molecular weight of 504.37 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[1,7,7-trimethyl-4-[(4-nitrophenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate is sourced from PubChem (CID 4714765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).