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

C25H26BrClN2O3 — CID 6198245

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

[(Z)-[4-[(4-chloro-2-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate (PubChem CID 6198245) has the molecular formula C25H26BrClN2O3 and a molecular weight of 517.85 g/mol. Its IUPAC name is [(Z)-[4-[(4-chloro-2-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate.

Molecular Properties

• Compound Name: [(Z)-[4-[(4-chloro-2-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate
• PubChem CID: 6198245
• Molecular Formula: C25H26BrClN2O3
• Molecular Weight: 517.85 g/mol
• Exact Mass: 516.08
• IUPAC Name: [(Z)-[4-[(4-chloro-2-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate
• SMILES: Cc1cc(Cl)ccc1NC(=O)C12CCC(C)(/C(=N\OC(=O)c3ccccc3Br)C1)C2(C)C
• InChI: InChI=1S/C25H26BrClN2O3/c1-15-13-16(27)9-10-19(15)28-22(31)25-12-11-24(4,23(25,2)3)20(14-25)29-32-21(30)17-7-5-6-8-18(17)26/h5-10,13H,11-12,14H2,1-4H3,(H,28,31)/b29-20-
• InChIKey: QLIHBJQYMQUNFF-BRPDVVIDSA-N
• XLogP: 6.78
• TPSA: 67.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.85
LogP ≤ 5	6.78
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-[(4-chloro-2-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate?

The IUPAC name of [(Z)-[4-[(4-chloro-2-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate (CID 6198245) is [(Z)-[4-[(4-chloro-2-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate.

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

The canonical SMILES for [(Z)-[4-[(4-chloro-2-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate is Cc1cc(Cl)ccc1NC(=O)C12CCC(C)(/C(=N\OC(=O)c3ccccc3Br)C1)C2(C)C.

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

The InChIKey is QLIHBJQYMQUNFF-BRPDVVIDSA-N. The full InChI is InChI=1S/C25H26BrClN2O3/c1-15-13-16(27)9-10-19(15)28-22(31)25-12-11-24(4,23(25,2)3)20(14-25)29-32-21(30)17-7-5-6-8-18(17)26/h5-10,13H,11-12,14H2,1-4H3,(H,28,31)/b29-20-.

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

[(Z)-[4-[(4-chloro-2-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate has a molecular weight of 517.85 g/mol, XLogP of 6.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[4-[(4-chloro-2-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate is sourced from PubChem (CID 6198245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).