3-chloro-N-[(E)-[4-(4-iodoanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide

C17H14ClIN4O4 — CID 46501897

About 3-chloro-N-[(E)-[4-(4-iodoanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide

3-chloro-N-[(E)-[4-(4-iodoanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide (PubChem CID 46501897) has the molecular formula C17H14ClIN4O4 and a molecular weight of 500.68 g/mol. Its IUPAC name is 3-chloro-N-[(E)-[4-(4-iodoanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(E)-[4-(4-iodoanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
• PubChem CID: 46501897
• Molecular Formula: C17H14ClIN4O4
• Molecular Weight: 500.68 g/mol
• Exact Mass: 499.97
• IUPAC Name: 3-chloro-N-[(E)-[4-(4-iodoanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
• SMILES: C/C(CC(=O)Nc1ccc(I)cc1)=N\NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
• InChI: InChI=1S/C17H14ClIN4O4/c1-10(8-16(24)20-13-5-3-12(19)4-6-13)21-22-17(25)11-2-7-15(23(26)27)14(18)9-11/h2-7,9H,8H2,1H3,(H,20,24)(H,22,25)/b21-10+
• InChIKey: PRQDNPNFOYDWFJ-UFFVCSGVSA-N
• XLogP: 3.99
• TPSA: 113.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.68
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-[4-(4-iodoanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide?

The IUPAC name of 3-chloro-N-[(E)-[4-(4-iodoanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide (CID 46501897) is 3-chloro-N-[(E)-[4-(4-iodoanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide.

What is the SMILES notation for 3-chloro-N-[(E)-[4-(4-iodoanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide?

The canonical SMILES for 3-chloro-N-[(E)-[4-(4-iodoanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide is C/C(CC(=O)Nc1ccc(I)cc1)=N\NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1.

What is the InChIKey of 3-chloro-N-[(E)-[4-(4-iodoanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide?

The InChIKey is PRQDNPNFOYDWFJ-UFFVCSGVSA-N. The full InChI is InChI=1S/C17H14ClIN4O4/c1-10(8-16(24)20-13-5-3-12(19)4-6-13)21-22-17(25)11-2-7-15(23(26)27)14(18)9-11/h2-7,9H,8H2,1H3,(H,20,24)(H,22,25)/b21-10+.

What are the key properties of 3-chloro-N-[(E)-[4-(4-iodoanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide?

3-chloro-N-[(E)-[4-(4-iodoanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide has a molecular weight of 500.68 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(E)-[4-(4-iodoanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide is sourced from PubChem (CID 46501897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).