(1Z)-2-amino-N-(3-bromo-5-chloro-4-methoxyanilino)-2-iminoethanimidoyl cyanide

C₁₀H₉BrClN₅O — CID 172977042

About (1Z)-2-amino-N-(3-bromo-5-chloro-4-methoxyanilino)-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-(3-bromo-5-chloro-4-methoxyanilino)-2-iminoethanimidoyl cyanide (PubChem CID 172977042) has the molecular formula C₁₀H₉BrClN₅O and a molecular weight of 330.57 g/mol. Its IUPAC name is (1Z)-2-amino-N-(3-bromo-5-chloro-4-methoxyanilino)-2-iminoethanimidoyl cyanide.

Molecular Properties

• Compound Name: (1Z)-2-amino-N-(3-bromo-5-chloro-4-methoxyanilino)-2-iminoethanimidoyl cyanide
• PubChem CID: 172977042
• Molecular Formula: C₁₀H₉BrClN₅O
• Molecular Weight: 330.57 g/mol
• Exact Mass: 328.97
• IUPAC Name: (1Z)-2-amino-N-(3-bromo-5-chloro-4-methoxyanilino)-2-iminoethanimidoyl cyanide
• SMILES: [H]/N=C(N)/C(C#N)=N/Nc1cc(Cl)c(OC)c(Br)c1
• InChI: InChI=1S/C10H9BrClN5O/c1-18-9-6(11)2-5(3-7(9)12)16-17-8(4-13)10(14)15/h2-3,16H,1H3,(H3,14,15)/b17-8+
• InChIKey: AHEZNQWBKVIEET-CAOOACKPSA-N
• XLogP: 2.34
• TPSA: 107.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	330.57
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-(3-bromo-5-chloro-4-methoxyanilino)-2-iminoethanimidoyl cyanide?

The IUPAC name of (1Z)-2-amino-N-(3-bromo-5-chloro-4-methoxyanilino)-2-iminoethanimidoyl cyanide (CID 172977042) is (1Z)-2-amino-N-(3-bromo-5-chloro-4-methoxyanilino)-2-iminoethanimidoyl cyanide.

What is the SMILES notation for (1Z)-2-amino-N-(3-bromo-5-chloro-4-methoxyanilino)-2-iminoethanimidoyl cyanide?

The canonical SMILES for (1Z)-2-amino-N-(3-bromo-5-chloro-4-methoxyanilino)-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cc(Cl)c(OC)c(Br)c1.

What is the InChIKey of (1Z)-2-amino-N-(3-bromo-5-chloro-4-methoxyanilino)-2-iminoethanimidoyl cyanide?

The InChIKey is AHEZNQWBKVIEET-CAOOACKPSA-N. The full InChI is InChI=1S/C10H9BrClN5O/c1-18-9-6(11)2-5(3-7(9)12)16-17-8(4-13)10(14)15/h2-3,16H,1H3,(H3,14,15)/b17-8+.

What are the key properties of (1Z)-2-amino-N-(3-bromo-5-chloro-4-methoxyanilino)-2-iminoethanimidoyl cyanide?

(1Z)-2-amino-N-(3-bromo-5-chloro-4-methoxyanilino)-2-iminoethanimidoyl cyanide has a molecular weight of 330.57 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-2-amino-N-(3-bromo-5-chloro-4-methoxyanilino)-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172977042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172977042 — identifiers, structure, computed properties (public domain)

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