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

C24H23BrCl2N2O3 — CID 4714636

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

[[4-[(2,3-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate (PubChem CID 4714636) has the molecular formula C24H23BrCl2N2O3 and a molecular weight of 538.27 g/mol. Its IUPAC name is [[4-[(2,3-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate.

Molecular Properties

• Compound Name: [[4-[(2,3-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate
• PubChem CID: 4714636
• Molecular Formula: C24H23BrCl2N2O3
• Molecular Weight: 538.27 g/mol
• Exact Mass: 536.03
• IUPAC Name: [[4-[(2,3-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate
• SMILES: CC12CCC(C(=O)Nc3cccc(Cl)c3Cl)(CC1=NOC(=O)c1ccc(Br)cc1)C2(C)C
• InChI: InChI=1S/C24H23BrCl2N2O3/c1-22(2)23(3)11-12-24(22,21(31)28-17-6-4-5-16(26)19(17)27)13-18(23)29-32-20(30)14-7-9-15(25)10-8-14/h4-10H,11-13H2,1-3H3,(H,28,31)
• InChIKey: ICECJBCNEJFQKJ-UHFFFAOYSA-N
• XLogP: 7.12
• 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	538.27
LogP ≤ 5	7.12
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 [[4-[(2,3-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate?

The IUPAC name of [[4-[(2,3-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate (CID 4714636) is [[4-[(2,3-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate.

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

The canonical SMILES for [[4-[(2,3-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate is CC12CCC(C(=O)Nc3cccc(Cl)c3Cl)(CC1=NOC(=O)c1ccc(Br)cc1)C2(C)C.

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

The InChIKey is ICECJBCNEJFQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrCl2N2O3/c1-22(2)23(3)11-12-24(22,21(31)28-17-6-4-5-16(26)19(17)27)13-18(23)29-32-20(30)14-7-9-15(25)10-8-14/h4-10H,11-13H2,1-3H3,(H,28,31).

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

[[4-[(2,3-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate has a molecular weight of 538.27 g/mol, XLogP of 7.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[(2,3-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate is sourced from PubChem (CID 4714636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).