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

C24H24ClN3O5 — CID 4714715

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

[[1,7,7-trimethyl-4-[(2-nitrophenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate (PubChem CID 4714715) has the molecular formula C24H24ClN3O5 and a molecular weight of 469.93 g/mol. Its IUPAC name is [[1,7,7-trimethyl-4-[(2-nitrophenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate.

Molecular Properties

• Compound Name: [[1,7,7-trimethyl-4-[(2-nitrophenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate
• PubChem CID: 4714715
• Molecular Formula: C24H24ClN3O5
• Molecular Weight: 469.93 g/mol
• Exact Mass: 469.14
• IUPAC Name: [[1,7,7-trimethyl-4-[(2-nitrophenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate
• SMILES: CC12CCC(C(=O)Nc3ccccc3[N+](=O)[O-])(CC1=NOC(=O)c1ccccc1Cl)C2(C)C
• InChI: InChI=1S/C24H24ClN3O5/c1-22(2)23(3)12-13-24(22,21(30)26-17-10-6-7-11-18(17)28(31)32)14-19(23)27-33-20(29)15-8-4-5-9-16(15)25/h4-11H,12-14H2,1-3H3,(H,26,30)
• InChIKey: GRUXOSJCSCEIGM-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 110.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.93
LogP ≤ 5	5.62
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-[(2-nitrophenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate?

The IUPAC name of [[1,7,7-trimethyl-4-[(2-nitrophenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate (CID 4714715) is [[1,7,7-trimethyl-4-[(2-nitrophenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate.

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

The canonical SMILES for [[1,7,7-trimethyl-4-[(2-nitrophenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate is CC12CCC(C(=O)Nc3ccccc3[N+](=O)[O-])(CC1=NOC(=O)c1ccccc1Cl)C2(C)C.

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

The InChIKey is GRUXOSJCSCEIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O5/c1-22(2)23(3)12-13-24(22,21(30)26-17-10-6-7-11-18(17)28(31)32)14-19(23)27-33-20(29)15-8-4-5-9-16(15)25/h4-11H,12-14H2,1-3H3,(H,26,30).

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

[[1,7,7-trimethyl-4-[(2-nitrophenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate has a molecular weight of 469.93 g/mol, XLogP of 5.62, 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-[(2-nitrophenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate is sourced from PubChem (CID 4714715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).