[(Z)-[4-[(2,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate

C26H29BrN2O3 — CID 6198289

About [(Z)-[4-[(2,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate

[(Z)-[4-[(2,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate (PubChem CID 6198289) has the molecular formula C26H29BrN2O3 and a molecular weight of 497.43 g/mol. Its IUPAC name is [(Z)-[4-[(2,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate.

Molecular Properties

• Compound Name: [(Z)-[4-[(2,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate
• PubChem CID: 6198289
• Molecular Formula: C26H29BrN2O3
• Molecular Weight: 497.43 g/mol
• Exact Mass: 496.14
• IUPAC Name: [(Z)-[4-[(2,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate
• SMILES: Cc1ccc(C)c(NC(=O)C23CCC(C)(/C(=N\OC(=O)c4ccccc4Br)C2)C3(C)C)c1
• InChI: InChI=1S/C26H29BrN2O3/c1-16-10-11-17(2)20(14-16)28-23(31)26-13-12-25(5,24(26,3)4)21(15-26)29-32-22(30)18-8-6-7-9-19(18)27/h6-11,14H,12-13,15H2,1-5H3,(H,28,31)/b29-21-
• InChIKey: BIZQBIDMTDAUFI-ANYBSYGZSA-N
• XLogP: 6.43
• TPSA: 67.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.43
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-[(2,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate?

The IUPAC name of [(Z)-[4-[(2,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate (CID 6198289) is [(Z)-[4-[(2,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate.

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

The canonical SMILES for [(Z)-[4-[(2,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate is Cc1ccc(C)c(NC(=O)C23CCC(C)(/C(=N\OC(=O)c4ccccc4Br)C2)C3(C)C)c1.

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

The InChIKey is BIZQBIDMTDAUFI-ANYBSYGZSA-N. The full InChI is InChI=1S/C26H29BrN2O3/c1-16-10-11-17(2)20(14-16)28-23(31)26-13-12-25(5,24(26,3)4)21(15-26)29-32-22(30)18-8-6-7-9-19(18)27/h6-11,14H,12-13,15H2,1-5H3,(H,28,31)/b29-21-.

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

[(Z)-[4-[(2,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate has a molecular weight of 497.43 g/mol, XLogP of 6.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[4-[(2,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate is sourced from PubChem (CID 6198289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).