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

C25H25Cl2N3O5 — CID 6198252

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

[(Z)-[4-[(4-chloro-2-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-chloro-3-nitrobenzoate (PubChem CID 6198252) has the molecular formula C25H25Cl2N3O5 and a molecular weight of 518.40 g/mol. Its IUPAC name is [(Z)-[4-[(4-chloro-2-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-chloro-3-nitrobenzoate.

Molecular Properties

• Compound Name: [(Z)-[4-[(4-chloro-2-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-chloro-3-nitrobenzoate
• PubChem CID: 6198252
• Molecular Formula: C25H25Cl2N3O5
• Molecular Weight: 518.40 g/mol
• Exact Mass: 517.12
• IUPAC Name: [(Z)-[4-[(4-chloro-2-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-chloro-3-nitrobenzoate
• SMILES: Cc1cc(Cl)ccc1NC(=O)C12CCC(C)(/C(=N\OC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)C1)C2(C)C
• InChI: InChI=1S/C25H25Cl2N3O5/c1-14-11-16(26)6-8-18(14)28-22(32)25-10-9-24(4,23(25,2)3)20(13-25)29-35-21(31)15-5-7-17(27)19(12-15)30(33)34/h5-8,11-12H,9-10,13H2,1-4H3,(H,28,32)/b29-20-
• InChIKey: AHMLWVLUGMKRTD-BRPDVVIDSA-N
• XLogP: 6.58
• 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	518.40
LogP ≤ 5	6.58
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-[(4-chloro-2-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-chloro-3-nitrobenzoate?

The IUPAC name of [(Z)-[4-[(4-chloro-2-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-chloro-3-nitrobenzoate (CID 6198252) is [(Z)-[4-[(4-chloro-2-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-chloro-3-nitrobenzoate.

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

The canonical SMILES for [(Z)-[4-[(4-chloro-2-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-chloro-3-nitrobenzoate is Cc1cc(Cl)ccc1NC(=O)C12CCC(C)(/C(=N\OC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)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] 4-chloro-3-nitrobenzoate?

The InChIKey is AHMLWVLUGMKRTD-BRPDVVIDSA-N. The full InChI is InChI=1S/C25H25Cl2N3O5/c1-14-11-16(26)6-8-18(14)28-22(32)25-10-9-24(4,23(25,2)3)20(13-25)29-35-21(31)15-5-7-17(27)19(12-15)30(33)34/h5-8,11-12H,9-10,13H2,1-4H3,(H,28,32)/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] 4-chloro-3-nitrobenzoate?

[(Z)-[4-[(4-chloro-2-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-chloro-3-nitrobenzoate has a molecular weight of 518.40 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 6198252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).