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

C24H22Cl3N3O5 — CID 6198280

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

[(Z)-[4-[(3,4-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-chloro-3-nitrobenzoate (PubChem CID 6198280) has the molecular formula C24H22Cl3N3O5 and a molecular weight of 538.82 g/mol. Its IUPAC name is [(Z)-[4-[(3,4-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-chloro-3-nitrobenzoate.

Molecular Properties

• Compound Name: [(Z)-[4-[(3,4-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-chloro-3-nitrobenzoate
• PubChem CID: 6198280
• Molecular Formula: C24H22Cl3N3O5
• Molecular Weight: 538.82 g/mol
• Exact Mass: 537.06
• IUPAC Name: [(Z)-[4-[(3,4-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-chloro-3-nitrobenzoate
• SMILES: CC12CCC(C(=O)Nc3ccc(Cl)c(Cl)c3)(C/C1=N/OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C2(C)C
• InChI: InChI=1S/C24H22Cl3N3O5/c1-22(2)23(3)8-9-24(22,21(32)28-14-5-7-15(25)17(27)11-14)12-19(23)29-35-20(31)13-4-6-16(26)18(10-13)30(33)34/h4-7,10-11H,8-9,12H2,1-3H3,(H,28,32)/b29-19-
• InChIKey: OYSAZIKETDWLMS-CEUNXORHSA-N
• XLogP: 6.92
• TPSA: 110.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.82
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of [(Z)-[4-[(3,4-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-chloro-3-nitrobenzoate (CID 6198280) is [(Z)-[4-[(3,4-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-chloro-3-nitrobenzoate.

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

The canonical SMILES for [(Z)-[4-[(3,4-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-chloro-3-nitrobenzoate is CC12CCC(C(=O)Nc3ccc(Cl)c(Cl)c3)(C/C1=N/OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C2(C)C.

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

The InChIKey is OYSAZIKETDWLMS-CEUNXORHSA-N. The full InChI is InChI=1S/C24H22Cl3N3O5/c1-22(2)23(3)8-9-24(22,21(32)28-14-5-7-15(25)17(27)11-14)12-19(23)29-35-20(31)13-4-6-16(26)18(10-13)30(33)34/h4-7,10-11H,8-9,12H2,1-3H3,(H,28,32)/b29-19-.

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

[(Z)-[4-[(3,4-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-chloro-3-nitrobenzoate has a molecular weight of 538.82 g/mol, XLogP of 6.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[4-[(3,4-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 6198280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).