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

C24H24ClN3O5 — CID 4714668

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

[[4-[(2-chlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate (PubChem CID 4714668) has the molecular formula C24H24ClN3O5 and a molecular weight of 469.93 g/mol. Its IUPAC name is [[4-[(2-chlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate.

Molecular Properties

• Compound Name: [[4-[(2-chlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate
• PubChem CID: 4714668
• Molecular Formula: C24H24ClN3O5
• Molecular Weight: 469.93 g/mol
• Exact Mass: 469.14
• IUPAC Name: [[4-[(2-chlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate
• SMILES: CC12CCC(C(=O)Nc3ccccc3Cl)(CC1=NOC(=O)c1cccc([N+](=O)[O-])c1)C2(C)C
• InChI: InChI=1S/C24H24ClN3O5/c1-22(2)23(3)11-12-24(22,21(30)26-18-10-5-4-9-17(18)25)14-19(23)27-33-20(29)15-7-6-8-16(13-15)28(31)32/h4-10,13H,11-12,14H2,1-3H3,(H,26,30)
• InChIKey: YQRCHUOLGDTALF-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 [[4-[(2-chlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate?

The IUPAC name of [[4-[(2-chlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate (CID 4714668) is [[4-[(2-chlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate.

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

The canonical SMILES for [[4-[(2-chlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate is CC12CCC(C(=O)Nc3ccccc3Cl)(CC1=NOC(=O)c1cccc([N+](=O)[O-])c1)C2(C)C.

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

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

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

[[4-[(2-chlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate 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 [[4-[(2-chlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate is sourced from PubChem (CID 4714668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).