[[1,7,7-trimethyl-4-(naphthalen-1-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 3,5-dinitrobenzoate

C28H26N4O7 — CID 4714581

About [[1,7,7-trimethyl-4-(naphthalen-1-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 3,5-dinitrobenzoate

[[1,7,7-trimethyl-4-(naphthalen-1-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 3,5-dinitrobenzoate (PubChem CID 4714581) has the molecular formula C28H26N4O7 and a molecular weight of 530.54 g/mol. Its IUPAC name is [[1,7,7-trimethyl-4-(naphthalen-1-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 3,5-dinitrobenzoate.

Molecular Properties

• Compound Name: [[1,7,7-trimethyl-4-(naphthalen-1-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 3,5-dinitrobenzoate
• PubChem CID: 4714581
• Molecular Formula: C28H26N4O7
• Molecular Weight: 530.54 g/mol
• Exact Mass: 530.18
• IUPAC Name: [[1,7,7-trimethyl-4-(naphthalen-1-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 3,5-dinitrobenzoate
• SMILES: CC12CCC(C(=O)Nc3cccc4ccccc34)(CC1=NOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C2(C)C
• InChI: InChI=1S/C28H26N4O7/c1-26(2)27(3)11-12-28(26,25(34)29-22-10-6-8-17-7-4-5-9-21(17)22)16-23(27)30-39-24(33)18-13-19(31(35)36)15-20(14-18)32(37)38/h4-10,13-15H,11-12,16H2,1-3H3,(H,29,34)
• InChIKey: BJUBKLQJTVDAFF-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 154.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.54
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(naphthalen-1-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 3,5-dinitrobenzoate?

The IUPAC name of [[1,7,7-trimethyl-4-(naphthalen-1-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 3,5-dinitrobenzoate (CID 4714581) is [[1,7,7-trimethyl-4-(naphthalen-1-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 3,5-dinitrobenzoate.

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

The canonical SMILES for [[1,7,7-trimethyl-4-(naphthalen-1-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 3,5-dinitrobenzoate is CC12CCC(C(=O)Nc3cccc4ccccc34)(CC1=NOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C2(C)C.

What is the InChIKey of [[1,7,7-trimethyl-4-(naphthalen-1-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 3,5-dinitrobenzoate?

The InChIKey is BJUBKLQJTVDAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O7/c1-26(2)27(3)11-12-28(26,25(34)29-22-10-6-8-17-7-4-5-9-21(17)22)16-23(27)30-39-24(33)18-13-19(31(35)36)15-20(14-18)32(37)38/h4-10,13-15H,11-12,16H2,1-3H3,(H,29,34).

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

[[1,7,7-trimethyl-4-(naphthalen-1-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 3,5-dinitrobenzoate has a molecular weight of 530.54 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[1,7,7-trimethyl-4-(naphthalen-1-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 3,5-dinitrobenzoate is sourced from PubChem (CID 4714581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).