2-cyano-N-[(Z)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide

C18H13Br2Cl2N3O3 — CID 126001686

About 2-cyano-N-[(Z)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide

2-cyano-N-[(Z)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide (PubChem CID 126001686) has the molecular formula C18H13Br2Cl2N3O3 and a molecular weight of 550.03 g/mol. Its IUPAC name is 2-cyano-N-[(Z)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-cyano-N-[(Z)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
• PubChem CID: 126001686
• Molecular Formula: C18H13Br2Cl2N3O3
• Molecular Weight: 550.03 g/mol
• Exact Mass: 546.87
• IUPAC Name: 2-cyano-N-[(Z)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
• SMILES: COc1cc(/C=N\NC(=O)CC#N)c(Br)c(Br)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C18H13Br2Cl2N3O3/c1-27-14-7-11(8-24-25-15(26)4-5-23)16(19)17(20)18(14)28-9-10-2-3-12(21)13(22)6-10/h2-3,6-8H,4,9H2,1H3,(H,25,26)/b24-8-
• InChIKey: IJLLATBRAVIMIJ-GYRAYZOKSA-N
• XLogP: 5.47
• TPSA: 83.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.03
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(Z)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide?

The IUPAC name of 2-cyano-N-[(Z)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide (CID 126001686) is 2-cyano-N-[(Z)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-cyano-N-[(Z)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide?

The canonical SMILES for 2-cyano-N-[(Z)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide is COc1cc(/C=N\NC(=O)CC#N)c(Br)c(Br)c1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 2-cyano-N-[(Z)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide?

The InChIKey is IJLLATBRAVIMIJ-GYRAYZOKSA-N. The full InChI is InChI=1S/C18H13Br2Cl2N3O3/c1-27-14-7-11(8-24-25-15(26)4-5-23)16(19)17(20)18(14)28-9-10-2-3-12(21)13(22)6-10/h2-3,6-8H,4,9H2,1H3,(H,25,26)/b24-8-.

What are the key properties of 2-cyano-N-[(Z)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide?

2-cyano-N-[(Z)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide has a molecular weight of 550.03 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-[(Z)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 126001686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).