[(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3,5-dinitrobenzoate

C26H28N4O7 — CID 6198195

About [(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3,5-dinitrobenzoate

[(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3,5-dinitrobenzoate (PubChem CID 6198195) has the molecular formula C26H28N4O7 and a molecular weight of 508.53 g/mol. Its IUPAC name is [(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3,5-dinitrobenzoate.

Molecular Properties

• Compound Name: [(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3,5-dinitrobenzoate
• PubChem CID: 6198195
• Molecular Formula: C26H28N4O7
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.20
• IUPAC Name: [(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3,5-dinitrobenzoate
• SMILES: CCc1ccc(NC(=O)C23CCC(C)(/C(=N\OC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)C2)C3(C)C)cc1
• InChI: InChI=1S/C26H28N4O7/c1-5-16-6-8-18(9-7-16)27-23(32)26-11-10-25(4,24(26,2)3)21(15-26)28-37-22(31)17-12-19(29(33)34)14-20(13-17)30(35)36/h6-9,12-14H,5,10-11,15H2,1-4H3,(H,27,32)/b28-21-
• InChIKey: SMBPTMGXHSLDHR-HFTWOUSFSA-N
• XLogP: 5.43
• TPSA: 154.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	5.43
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 [(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3,5-dinitrobenzoate?

The IUPAC name of [(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3,5-dinitrobenzoate (CID 6198195) is [(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3,5-dinitrobenzoate.

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

The canonical SMILES for [(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3,5-dinitrobenzoate is CCc1ccc(NC(=O)C23CCC(C)(/C(=N\OC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)C2)C3(C)C)cc1.

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

The InChIKey is SMBPTMGXHSLDHR-HFTWOUSFSA-N. The full InChI is InChI=1S/C26H28N4O7/c1-5-16-6-8-18(9-7-16)27-23(32)26-11-10-25(4,24(26,2)3)21(15-26)28-37-22(31)17-12-19(29(33)34)14-20(13-17)30(35)36/h6-9,12-14H,5,10-11,15H2,1-4H3,(H,27,32)/b28-21-.

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

[(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3,5-dinitrobenzoate has a molecular weight of 508.53 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3,5-dinitrobenzoate is sourced from PubChem (CID 6198195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).